MMsINC Database Search


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MMsINC code: MMs01224428

Type: Neutral
Formula: C₁₂H₇ClN₂S₂

SMILES:

Clc1sc(cc1)-c1nc(sc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7962 kcal/mol

Physical Properties
Molecular Weight: 278.787 g/mol	logS: -4.74531	SlogP: 4.587	Reactive groups: 0

Topological Properties
Globularity: 3.94214e-07	Sterimol/B1: 2.17994	Sterimol/B2: 2.19114	Sterimol/B3: 3.9572
Sterimol/B4: 4.50098	Sterimol/L: 15.9715

Surface and Volume Properties
Accessible surface: 463.785	Positive charged surface: 203.238	Negative charged surface: 260.547	Volume: 236.625
Hydrophobic surface: 428.555	Hydrophilic surface: 35.23

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.