MMsINC Database Search


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MMsINC code: MMs00713196

Type: Neutral
Formula: C₁₅H₁₃ClO₂S

SMILES:

Clc1ccc(SC(=O)COc2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7426 kcal/mol

Physical Properties
Molecular Weight: 292.786 g/mol	logS: -5.53307	SlogP: 4.34612	Reactive groups: 0

Topological Properties
Globularity: 0.0507214	Sterimol/B1: 2.17819	Sterimol/B2: 3.52576	Sterimol/B3: 3.80321
Sterimol/B4: 6.49891	Sterimol/L: 17.2893

Surface and Volume Properties
Accessible surface: 529.014	Positive charged surface: 250.57	Negative charged surface: 278.444	Volume: 268.75
Hydrophobic surface: 466.126	Hydrophilic surface: 62.888

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.