ID: ALA2261477

Max Phase: Preclinical

Molecular Formula: C14H11ClN4O2S2

Molecular Weight: 366.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Sc2ccc(S(=O)(=O)Cl)cc2)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C14H11ClN4O2S2/c15-23(20,21)12-8-6-11(7-9-12)22-14-18-17-13(19(14)16)10-4-2-1-3-5-10/h1-9H,16H2

Standard InChI Key:  ZKLGICBAIUVIGU-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: 366.86

Molecular Weight (Monoisotopic): 366.0012

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 90.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -1.88

References

1. Sahoo PK, Sharma R, Pattanayak P.  (2010)  Synthesis and evaluation of 4-amino-5-phenyl-4H-[1,2,4]-triazole-3-thiol derivatives as antimicrobial agents,  19  (2): [10.1007/s00044-009-9178-8]

Source

Source(1):

• Scientific Literature