MMsINC Database Search


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MMsINC code: MMs02993314

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccccc2)ccc1O)c1ccccc1

InChI:

InChI=1/C18H16N2O5S2/c21-18-12-11-14(19-26(22,23)15-7-3-1-4-8-15)13-17(18)20-27(24,25)16-9-5-2-6-10-16/h1-13,19-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1004 kcal/mol

Physical Properties
Molecular Weight: 404.467 g/mol	logS: -4.34661	SlogP: 2.9938	Reactive groups: 0

Topological Properties
Globularity: 0.273325	Sterimol/B1: 2.79324	Sterimol/B2: 3.50468	Sterimol/B3: 5.12225
Sterimol/B4: 7.87985	Sterimol/L: 12.2296

Surface and Volume Properties
Accessible surface: 543.217	Positive charged surface: 261.86	Negative charged surface: 281.356	Volume: 337.125
Hydrophobic surface: 341.754	Hydrophilic surface: 201.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.