MMsINC Database Search


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MMsINC code: MMs02107862

Type: Neutral
Formula: C₁₂H₇ClN₂S₂

SMILES:

Clc1ccsc1-c1nc(sc1)-c1cccnc1

InChI:

InChI=1/C12H7ClN2S2/c13-9-3-5-16-11(9)10-7-17-12(15-10)8-2-1-4-14-6-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9493 kcal/mol

Physical Properties
Molecular Weight: 278.787 g/mol	logS: -4.43405	SlogP: 4.587	Reactive groups: 0

Topological Properties
Globularity: 3.72494e-07	Sterimol/B1: 2.18003	Sterimol/B2: 2.19088	Sterimol/B3: 4.45107
Sterimol/B4: 4.49637	Sterimol/L: 14.7581

Surface and Volume Properties
Accessible surface: 445.451	Positive charged surface: 201.413	Negative charged surface: 244.038	Volume: 234.875
Hydrophobic surface: 412.283	Hydrophilic surface: 33.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.