MMsINC Database Search


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MMsINC code: MMs01516769

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1cc(Cl)ccc1

InChI:

InChI=1/C23H22Cl2N2O3S/c1-17-9-11-21(12-10-17)31(29,30)27(15-19-6-2-3-8-22(19)25)16-23(28)26-14-18-5-4-7-20(24)13-18/h2-13H,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3924 kcal/mol

Physical Properties
Molecular Weight: 477.412 g/mol	logS: -6.94931	SlogP: 5.34192	Reactive groups: 0

Topological Properties
Globularity: 0.0989925	Sterimol/B1: 2.38974	Sterimol/B2: 2.67903	Sterimol/B3: 5.21633
Sterimol/B4: 12.6571	Sterimol/L: 16.034

Surface and Volume Properties
Accessible surface: 721.588	Positive charged surface: 359.423	Negative charged surface: 362.164	Volume: 423.75
Hydrophobic surface: 644.513	Hydrophilic surface: 77.075

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.