MMsINC Database Search


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MMsINC code: MMs02672931

Type: Neutral
Formula: C₁₃H₁₁ClN₂S

SMILES:

Clc1cc(NC(=S)Nc2ccccc2)ccc1

InChI:

InChI=1/C13H11ClN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.87 kcal/mol

Physical Properties
Molecular Weight: 262.764 g/mol	logS: -5.20298	SlogP: 4.1489	Reactive groups: 0

Topological Properties
Globularity: 0.0628387	Sterimol/B1: 2.97196	Sterimol/B2: 3.92488	Sterimol/B3: 3.97675
Sterimol/B4: 4.36916	Sterimol/L: 14.3956

Surface and Volume Properties
Accessible surface: 472.878	Positive charged surface: 224.179	Negative charged surface: 248.699	Volume: 237.5
Hydrophobic surface: 389.348	Hydrophilic surface: 83.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.