MMsINC Database Search


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MMsINC code: MMs02775926

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2OCC)cc1

InChI:

InChI=1/C23H22Cl2N2O4S/c1-3-31-22-7-5-4-6-21(22)27(32(29,30)19-11-8-17(24)9-12-19)15-23(28)26-20-13-10-18(25)14-16(20)2/h4-14H,3,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.835 kcal/mol

Physical Properties
Molecular Weight: 493.411 g/mol	logS: -7.12537	SlogP: 5.53452	Reactive groups: 0

Topological Properties
Globularity: 0.113405	Sterimol/B1: 2.38172	Sterimol/B2: 2.91463	Sterimol/B3: 6.56275
Sterimol/B4: 8.82435	Sterimol/L: 19.2084

Surface and Volume Properties
Accessible surface: 713.743	Positive charged surface: 337.491	Negative charged surface: 376.253	Volume: 433.875
Hydrophobic surface: 629.7	Hydrophilic surface: 84.043

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.