MMsINC Database Search


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MMsINC code: MMs02660488

Type: Neutral
Formula: C₁₃H₉ClN₂S

SMILES:

Clc1ccc(Sc2ncccc2CC#N)cc1

InChI:

InChI=1/C13H9ClN2S/c14-11-3-5-12(6-4-11)17-13-10(7-8-15)2-1-9-16-13/h1-6,9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0649 kcal/mol

Physical Properties
Molecular Weight: 260.748 g/mol	logS: -4.42995	SlogP: 3.95225	Reactive groups: 0

Topological Properties
Globularity: 0.126824	Sterimol/B1: 2.39299	Sterimol/B2: 3.22598	Sterimol/B3: 4.06812
Sterimol/B4: 6.9874	Sterimol/L: 13.5773

Surface and Volume Properties
Accessible surface: 470.663	Positive charged surface: 237.138	Negative charged surface: 233.525	Volume: 236.625
Hydrophobic surface: 372.383	Hydrophilic surface: 98.28

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.