MMsINC Database Search


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MMsINC code: MMs00172356

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(C)c(NS(=O)(=O)c2ccccc2)cc1C)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O4S2/c1-15-9-11-19(12-10-15)29(26,27)23-21-14-16(2)20(13-17(21)3)22-28(24,25)18-7-5-4-6-8-18/h4-14,22-23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8738 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -5.50342	SlogP: 4.21346	Reactive groups: 0

Topological Properties
Globularity: 0.332903	Sterimol/B1: 2.54534	Sterimol/B2: 4.64219	Sterimol/B3: 4.993
Sterimol/B4: 8.42969	Sterimol/L: 13.328

Surface and Volume Properties
Accessible surface: 601.266	Positive charged surface: 303.909	Negative charged surface: 297.358	Volume: 382.375
Hydrophobic surface: 451.37	Hydrophilic surface: 149.896

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.