ID: ALA2385479

Max Phase: Preclinical

Molecular Formula: C8H10N2O4S

Molecular Weight: 230.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccccc1)NO

Standard InChI:  InChI=1S/C8H10N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,10,11)

Standard InChI Key:  QTUCHEGSWFEUBW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 230.25

Molecular Weight (Monoisotopic): 230.0361

AlogP: -0.53

#Rotatable Bonds: 4

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: -0.53

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.48

Np Likeness Score: -1.43

References

1. Mori M, Massaro A, Calderone V, Fragai M, Luchinat C, Mordini A..  (2013)  Discovery of a New Class of Potent MMP Inhibitors by Structure-Based Optimization of the Arylsulfonamide Scaffold.,  4  (6): [PMID:24900710] [10.1021/ml300446a]

2. Ferenczy GG, Keseru GM.  (2016)  On the enthalpic preference of fragment binding,  7  (2): [10.1039/C5MD00542F]

Source

Source(1):

• Scientific Literature