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CHEMBRIDGE-ZINC00433045

MMsINC code: MMs00613275

Type: Tautomer
Formula: C₁₁H₇ClN₂S

SMILES:

Clc1cc(ccc1)-c1nc2SC=Cn2c1

InChI:

InChI=1/C11H7ClN2S/c12-9-3-1-2-8(6-9)10-7-14-4-5-15-11(14)13-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3635 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 234.71 g/mol	logS: -4.22817	SlogP: 3.7374	Reactive groups: 0

Topological Properties
Globularity: 2.52364e-07	Sterimol/B1: 2.18474	Sterimol/B2: 2.18526	Sterimol/B3: 2.74299
Sterimol/B4: 5.99362	Sterimol/L: 13.7815

Surface and Volume Properties
Accessible surface: 417.238	Positive charged surface: 155.737	Negative charged surface: 261.501	Volume: 205.625
Hydrophobic surface: 371.594	Hydrophilic surface: 45.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00613274
CHEMBRIDGE-ZINC00433045