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MMsINC code: MMs02725896

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(CC=C)CC=C)cc2)cc1C

InChI:

InChI=1/C21H23ClN2O4S/c1-4-12-24(13-5-2)29(26,27)19-9-6-17(7-10-19)23-21(25)15-28-18-8-11-20(22)16(3)14-18/h4-11,14H,1-2,12-13,15H2,3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6196 kcal/mol

Physical Properties
Molecular Weight: 434.944 g/mol	logS: -5.23247	SlogP: 4.02862	Reactive groups: 0

Topological Properties
Globularity: 0.0409478	Sterimol/B1: 3.00547	Sterimol/B2: 3.50068	Sterimol/B3: 5.37079
Sterimol/B4: 5.87948	Sterimol/L: 23.1173

Surface and Volume Properties
Accessible surface: 714.349	Positive charged surface: 374.392	Negative charged surface: 339.958	Volume: 398
Hydrophobic surface: 508.563	Hydrophilic surface: 205.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.