MMsINC Database Search


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MMsINC code: MMs00043972

Type: Neutral
Formula: C₁₂H₈ClN₃S

SMILES:

Clc1nc(nc(SC)c1C#N)-c1ccccc1

InChI:

InChI=1/C12H8ClN3S/c1-17-12-9(7-14)10(13)15-11(16-12)8-5-3-2-4-6-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6462 kcal/mol

Physical Properties
Molecular Weight: 261.736 g/mol	logS: -5.70254	SlogP: 3.39058	Reactive groups: 0

Topological Properties
Globularity: 0.00758312	Sterimol/B1: 2.37442	Sterimol/B2: 2.37558	Sterimol/B3: 2.41106
Sterimol/B4: 8.80512	Sterimol/L: 13.7601

Surface and Volume Properties
Accessible surface: 456.319	Positive charged surface: 187.003	Negative charged surface: 263.642	Volume: 232.125
Hydrophobic surface: 321.436	Hydrophilic surface: 134.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.