MMsINC Database Search


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MMsINC code: MMs02139125

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CSC(=S)OCC

InChI:

InChI=1/C12H11ClN2O2S2/c1-2-16-12(18)19-7-10-14-11(15-17-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6838 kcal/mol

Physical Properties
Molecular Weight: 314.817 g/mol	logS: -6.92808	SlogP: 4.211	Reactive groups: 0

Topological Properties
Globularity: 0.0274487	Sterimol/B1: 2.36017	Sterimol/B2: 3.35693	Sterimol/B3: 4.77071
Sterimol/B4: 4.96789	Sterimol/L: 19.3837

Surface and Volume Properties
Accessible surface: 547.882	Positive charged surface: 242.074	Negative charged surface: 305.808	Volume: 266.5
Hydrophobic surface: 362.879	Hydrophilic surface: 185.003

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.