MMsINC Database Search


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MMsINC code: MMs02196463

Type: Neutral
Formula: C₁₉H₁₄N₂O₃S₂

SMILES:

s1c2c(nc1-c1cc(NS(=O)(=O)c3ccccc3)ccc1O)cccc2

InChI:

InChI=1/C19H14N2O3S2/c22-17-11-10-13(21-26(23,24)14-6-2-1-3-7-14)12-15(17)19-20-16-8-4-5-9-18(16)25-19/h1-12,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5928 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -6.05554	SlogP: 4.4697	Reactive groups: 0

Topological Properties
Globularity: 0.117742	Sterimol/B1: 2.78802	Sterimol/B2: 2.91179	Sterimol/B3: 5.93195
Sterimol/B4: 7.72702	Sterimol/L: 15.611

Surface and Volume Properties
Accessible surface: 593.87	Positive charged surface: 298.075	Negative charged surface: 295.795	Volume: 330.625
Hydrophobic surface: 455.8	Hydrophilic surface: 138.07

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.