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MMsINC code: MMs01370955

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(SCCCC(=O)NNC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H17ClN2O2S/c18-14-8-10-15(11-9-14)23-12-4-7-16(21)19-20-17(22)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8604 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.44922	SlogP: 3.6735	Reactive groups: 0

Topological Properties
Globularity: 0.00368728	Sterimol/B1: 2.37341	Sterimol/B2: 2.37753	Sterimol/B3: 3.40736
Sterimol/B4: 4.55922	Sterimol/L: 22.4267

Surface and Volume Properties
Accessible surface: 623.462	Positive charged surface: 304.238	Negative charged surface: 319.224	Volume: 318.375
Hydrophobic surface: 491.241	Hydrophilic surface: 132.221

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.