MMsINC Database Search


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MMsINC code: MMs01380277

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1sc(cc1)C(=O)CCC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17ClN2O2S/c19-17-7-6-16(24-17)15(22)5-8-18(23)20-10-9-12-11-21-14-4-2-1-3-13(12)14/h1-4,6-7,11,21H,5,8-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4642 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -4.59769	SlogP: 4.20457	Reactive groups: 0

Topological Properties
Globularity: 0.0414927	Sterimol/B1: 2.38094	Sterimol/B2: 2.42139	Sterimol/B3: 5.34708
Sterimol/B4: 6.53242	Sterimol/L: 20.0104

Surface and Volume Properties
Accessible surface: 627.675	Positive charged surface: 318.494	Negative charged surface: 304.462	Volume: 326.625
Hydrophobic surface: 500.313	Hydrophilic surface: 127.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.