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MMsINC code: MMs01438371

Type: Tautomer
Formula: C₂₂H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)N2CCN(CC2)C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C22H25ClN2O3S/c23-20-8-10-21(11-9-20)29(27,28)18-12-22(26)25-16-14-24(15-17-25)13-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3028 kcal/mol

Physical Properties
Molecular Weight: 432.972 g/mol	logS: -4.52881	SlogP: 3.3614	Reactive groups: 0

Topological Properties
Globularity: 0.0301116	Sterimol/B1: 2.78327	Sterimol/B2: 3.20125	Sterimol/B3: 4.07679
Sterimol/B4: 7.42308	Sterimol/L: 24.2478

Surface and Volume Properties
Accessible surface: 735.515	Positive charged surface: 404.887	Negative charged surface: 330.628	Volume: 400.875
Hydrophobic surface: 630.767	Hydrophilic surface: 104.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01438370
ENAMINE-ZINC03432189