MMsINC Database Search


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MMsINC code: MMs02121713

Type: Neutral
Formula: C₁₂H₈ClN₃S

SMILES:

Clc1ccsc1-c1nc(ncc1)-n1cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8036 kcal/mol

Physical Properties
Molecular Weight: 261.736 g/mol	logS: -3.80259	SlogP: 3.6492	Reactive groups: 0

Topological Properties
Globularity: 3.40511e-07	Sterimol/B1: 2.18043	Sterimol/B2: 2.18957	Sterimol/B3: 2.58469
Sterimol/B4: 7.15397	Sterimol/L: 14.42

Surface and Volume Properties
Accessible surface: 437.845	Positive charged surface: 194.513	Negative charged surface: 243.332	Volume: 227.25
Hydrophobic surface: 373.045	Hydrophilic surface: 64.8

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.