MMsINC Database Search


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MMsINC code: MMs00155492

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1cccc(NC(=O)CN(S(=O)(=O)c2ccc(OCC)cc2)c2ccc(cc2)C)c1C

InChI:

InChI=1/C24H25ClN2O4S/c1-4-31-20-12-14-21(15-13-20)32(29,30)27(19-10-8-17(2)9-11-19)16-24(28)26-23-7-5-6-22(25)18(23)3/h5-15H,4,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.328 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -6.865	SlogP: 5.18954	Reactive groups: 0

Topological Properties
Globularity: 0.100506	Sterimol/B1: 2.8817	Sterimol/B2: 3.50267	Sterimol/B3: 5.29164
Sterimol/B4: 10.3616	Sterimol/L: 19.9298

Surface and Volume Properties
Accessible surface: 761.749	Positive charged surface: 422.604	Negative charged surface: 339.145	Volume: 433.625
Hydrophobic surface: 660.202	Hydrophilic surface: 101.547

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: no related molecules available.