MMsINC Database Search


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MMsINC code: MMs00515697

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc2-c3c(S(=O)(=O)Nc2cc1)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O4S2/c1-13-6-9-15(10-7-13)26(22,23)20-14-8-11-18-17(12-14)16-4-2-3-5-19(16)27(24,25)21-18/h2-12,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8087 kcal/mol

Physical Properties
Molecular Weight: 400.479 g/mol	logS: -5.96336	SlogP: 3.57702	Reactive groups: 0

Topological Properties
Globularity: 0.200155	Sterimol/B1: 2.36728	Sterimol/B2: 2.7088	Sterimol/B3: 6.11625
Sterimol/B4: 7.71881	Sterimol/L: 14.3361

Surface and Volume Properties
Accessible surface: 604.456	Positive charged surface: 280.907	Negative charged surface: 314.062	Volume: 336
Hydrophobic surface: 426.436	Hydrophilic surface: 178.02

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.