MMsINC Database Search


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MMsINC code: MMs02778682

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C(C)C)cc1

InChI:

InChI=1/C24H25ClN2O4S/c1-17(2)22-6-4-5-7-23(22)26-24(28)16-27(19-10-8-18(25)9-11-19)32(29,30)21-14-12-20(31-3)13-15-21/h4-15,17H,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.448 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -7.09431	SlogP: 5.306	Reactive groups: 0

Topological Properties
Globularity: 0.18718	Sterimol/B1: 4.30372	Sterimol/B2: 4.89854	Sterimol/B3: 5.29758
Sterimol/B4: 10.0044	Sterimol/L: 15.2679

Surface and Volume Properties
Accessible surface: 714.089	Positive charged surface: 398.245	Negative charged surface: 315.844	Volume: 427.5
Hydrophobic surface: 590.354	Hydrophilic surface: 123.735

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.