MMsINC Database Search


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MMsINC code: MMs02628176

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)N(C)C

InChI:

InChI=1/C17H17ClN2O2S/c1-20(2)17(22)14-11-7-5-9-13(11)23-16(14)19-15(21)10-6-3-4-8-12(10)18/h3-4,6,8H,5,7,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.972 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -4.6679	SlogP: 3.84424	Reactive groups: 0

Topological Properties
Globularity: 0.054425	Sterimol/B1: 1.99431	Sterimol/B2: 3.56944	Sterimol/B3: 3.77925
Sterimol/B4: 9.28563	Sterimol/L: 15.9024

Surface and Volume Properties
Accessible surface: 574.381	Positive charged surface: 356.253	Negative charged surface: 218.128	Volume: 314.375
Hydrophobic surface: 526.025	Hydrophilic surface: 48.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.