MMsINC Database Search


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MMsINC code: MMs02139674

Type: Neutral
Formula: C₁₂H₁₄ClNOS₂

SMILES:

Clc1cc(ccc1)C(=O)NC1CSC(SC1)C

InChI:

InChI=1/C12H14ClNOS2/c1-8-16-6-11(7-17-8)14-12(15)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)/t8-,11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7416 kcal/mol

Physical Properties
Molecular Weight: 287.835 g/mol	logS: -4.60584	SlogP: 3.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0374803	Sterimol/B1: 3.30249	Sterimol/B2: 3.39211	Sterimol/B3: 3.53298
Sterimol/B4: 5.25582	Sterimol/L: 15.6868

Surface and Volume Properties
Accessible surface: 492.061	Positive charged surface: 242.084	Negative charged surface: 249.978	Volume: 254.375
Hydrophobic surface: 364.331	Hydrophilic surface: 127.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.