MMsINC Database Search


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MMsINC code: MMs00622188

Type: Neutral
Formula: C₁₅H₁₃ClO₂S

SMILES:

Clc1ccc(SC(=O)COc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H13ClO2S/c1-11-2-6-13(7-3-11)18-10-15(17)19-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5729 kcal/mol

Physical Properties
Molecular Weight: 292.786 g/mol	logS: -5.84652	SlogP: 4.34612	Reactive groups: 0

Topological Properties
Globularity: 0.0402359	Sterimol/B1: 3.58266	Sterimol/B2: 3.60814	Sterimol/B3: 3.89363
Sterimol/B4: 3.96321	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 543.37	Positive charged surface: 254.31	Negative charged surface: 289.06	Volume: 267.75
Hydrophobic surface: 472.351	Hydrophilic surface: 71.019

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.