MMsINC Database Search


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MMsINC code: MMs02121714

Type: Neutral
Formula: C₁₂H₈ClN₃S

SMILES:

Clc1sc(cc1)-c1nc(ncc1)-n1cccc1

InChI:

InChI=1/C12H8ClN3S/c13-11-4-3-10(17-11)9-5-6-14-12(15-9)16-7-1-2-8-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8617 kcal/mol

Physical Properties
Molecular Weight: 261.736 g/mol	logS: -4.11385	SlogP: 3.6492	Reactive groups: 0

Topological Properties
Globularity: 4.27369e-07	Sterimol/B1: 2.18029	Sterimol/B2: 2.18971	Sterimol/B3: 2.50127
Sterimol/B4: 7.1789	Sterimol/L: 15.6322

Surface and Volume Properties
Accessible surface: 454.708	Positive charged surface: 192.664	Negative charged surface: 262.044	Volume: 229.5
Hydrophobic surface: 386.916	Hydrophilic surface: 67.792

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.