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MMsINC code: MMs01267181

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H21ClN2O3S/c24-21-11-10-19(23(27)25-15-17-6-2-1-3-7-17)14-22(21)30(28,29)26-13-12-18-8-4-5-9-20(18)16-26/h1-11,14H,12-13,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4206 kcal/mol

Physical Properties
Molecular Weight: 440.951 g/mol	logS: -5.89853	SlogP: 4.54977	Reactive groups: 0

Topological Properties
Globularity: 0.0423706	Sterimol/B1: 2.88238	Sterimol/B2: 4.90708	Sterimol/B3: 5.42786
Sterimol/B4: 5.52139	Sterimol/L: 21.199

Surface and Volume Properties
Accessible surface: 692.135	Positive charged surface: 359.575	Negative charged surface: 332.56	Volume: 395.125
Hydrophobic surface: 591.871	Hydrophilic surface: 100.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.