ID: ALA2385480

Max Phase: Preclinical

Molecular Formula: C10H14N2O4S

Molecular Weight: 258.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CNS(=O)(=O)CCc1ccccc1)NO

Standard InChI:  InChI=1S/C10H14N2O4S/c13-10(12-14)8-11-17(15,16)7-6-9-4-2-1-3-5-9/h1-5,11,14H,6-8H2,(H,12,13)

Standard InChI Key:  CWDYQHCEZVYJNX-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: 258.30

Molecular Weight (Monoisotopic): 258.0674

AlogP: -0.35

#Rotatable Bonds: 6

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: 8.62

CX Basic pKa:

CX LogP: -0.48

CX LogD: -0.50

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: -1.13

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]

Source

Source(1):

• Scientific Literature