MMsINC Database Search


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MMsINC code: MMs00453639

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S₂

SMILES:

S(ONc1c2c3c(NS(=O)(=O)c3ccc2)cc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O5S2/c1-11-5-7-12(8-6-11)26(22,23)24-18-14-9-10-15-17-13(14)3-2-4-16(17)25(20,21)19-15/h2-10,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.193 kcal/mol

Physical Properties
Molecular Weight: 390.44 g/mol	logS: -5.66942	SlogP: 2.99482	Reactive groups: 0

Topological Properties
Globularity: 0.111762	Sterimol/B1: 2.45355	Sterimol/B2: 3.16977	Sterimol/B3: 6.40833
Sterimol/B4: 6.6225	Sterimol/L: 16.6052

Surface and Volume Properties
Accessible surface: 583.652	Positive charged surface: 252.52	Negative charged surface: 321.622	Volume: 315.125
Hydrophobic surface: 403.657	Hydrophilic surface: 179.995

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.