MMsINC Database Search


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MMsINC code: MMs02722167

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C24H25ClN2O4S/c1-17(2)18-4-8-20(9-5-18)26-24(28)16-27(21-10-6-19(25)7-11-21)32(29,30)23-14-12-22(31-3)13-15-23/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)=124.125 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -7.40776	SlogP: 5.306	Reactive groups: 0

Topological Properties
Globularity: 0.148271	Sterimol/B1: 4.97509	Sterimol/B2: 5.28549	Sterimol/B3: 5.67654
Sterimol/B4: 6.5618	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 709.485	Positive charged surface: 401.595	Negative charged surface: 307.89	Volume: 432.875
Hydrophobic surface: 576.917	Hydrophilic surface: 132.568

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.