MMsINC Database Search


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MMsINC code: MMs02141436

Type: Neutral
Formula: C₁₁H₉ClN₂S

SMILES:

Clc1ccc(cc1)-c1nc(SC)ncc1

InChI:

InChI=1/C11H9ClN2S/c1-15-11-13-7-6-10(14-11)8-2-4-9(12)5-3-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1358 kcal/mol

Physical Properties
Molecular Weight: 236.726 g/mol	logS: -5.04035	SlogP: 3.5189	Reactive groups: 0

Topological Properties
Globularity: 0.00600779	Sterimol/B1: 2.37483	Sterimol/B2: 2.37528	Sterimol/B3: 3.25231
Sterimol/B4: 5.18676	Sterimol/L: 15.1259

Surface and Volume Properties
Accessible surface: 432.592	Positive charged surface: 203.568	Negative charged surface: 223.724	Volume: 211
Hydrophobic surface: 360.846	Hydrophilic surface: 71.746

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.