MMsINC Database Search


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MMsINC code: MMs02781051

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H18N2O4S2/c25-29(26,19-9-2-1-3-10-19)23-18-13-15-20(16-14-18)30(27,28)24-22-12-6-8-17-7-4-5-11-21(17)22/h1-16,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1087 kcal/mol

Physical Properties
Molecular Weight: 438.528 g/mol	logS: -6.58644	SlogP: 4.4414	Reactive groups: 0

Topological Properties
Globularity: 0.12812	Sterimol/B1: 4.00873	Sterimol/B2: 4.37274	Sterimol/B3: 5.05457
Sterimol/B4: 6.45164	Sterimol/L: 17.3482

Surface and Volume Properties
Accessible surface: 648.432	Positive charged surface: 308.72	Negative charged surface: 330.268	Volume: 377.125
Hydrophobic surface: 492.31	Hydrophilic surface: 156.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.