MMsINC Database Search


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MMsINC code: MMs03174548

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C17H16N2O4S2/c1-24(20,21)18-14-9-11-15(12-10-14)25(22,23)19-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9594 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.76258	SlogP: 3.0121	Reactive groups: 0

Topological Properties
Globularity: 0.186673	Sterimol/B1: 4.03184	Sterimol/B2: 4.55898	Sterimol/B3: 4.59324
Sterimol/B4: 5.89735	Sterimol/L: 15.1696

Surface and Volume Properties
Accessible surface: 572.27	Positive charged surface: 271.82	Negative charged surface: 291.13	Volume: 319.125
Hydrophobic surface: 405.892	Hydrophilic surface: 166.378

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.