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MMsINC code: MMs03081652

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)\C=C\CN(Cc1ccccc1NS(=O)(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C24H25ClN2O3S/c1-27(17-5-6-19-9-11-21(25)12-10-19)18-20-7-3-4-8-24(20)26-31(28,29)23-15-13-22(30-2)14-16-23/h3-16,26H,17-18H2,1-2H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.589 kcal/mol

Physical Properties
Molecular Weight: 456.994 g/mol	logS: -5.97656	SlogP: 5.561	Reactive groups: 0

Topological Properties
Globularity: 0.17631	Sterimol/B1: 4.20894	Sterimol/B2: 4.33059	Sterimol/B3: 6.33791
Sterimol/B4: 8.34147	Sterimol/L: 16.4979

Surface and Volume Properties
Accessible surface: 709.071	Positive charged surface: 379.251	Negative charged surface: 329.82	Volume: 420
Hydrophobic surface: 604.432	Hydrophilic surface: 104.639

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03081653
PUBCHEM-ZINC03873006