MMsINC Database Search


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MMsINC code: MMs02779917

Type: Neutral
Formula: C₂₂H₂₀Cl₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C22H20Cl2N2O4S/c1-15-13-17(24)5-12-21(15)25-22(27)14-26(18-6-3-16(23)4-7-18)31(28,29)20-10-8-19(30-2)9-11-20/h3-13H,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.949 kcal/mol

Physical Properties
Molecular Weight: 479.384 g/mol	logS: -6.79816	SlogP: 5.14442	Reactive groups: 0

Topological Properties
Globularity: 0.186967	Sterimol/B1: 2.2238	Sterimol/B2: 4.56688	Sterimol/B3: 5.63852
Sterimol/B4: 11.0485	Sterimol/L: 15.9718

Surface and Volume Properties
Accessible surface: 677.856	Positive charged surface: 311.377	Negative charged surface: 366.478	Volume: 412.375
Hydrophobic surface: 588.31	Hydrophilic surface: 89.546

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.