MMsINC Database Search


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MMsINC code: MMs02366997

Type: Neutral
Formula: C₁₃H₉NO₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C13H9NO2S2/c15-18(16,10-6-2-1-3-7-10)13-14-11-8-4-5-9-12(11)17-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6862 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -4.63628	SlogP: 3.1291	Reactive groups: 0

Topological Properties
Globularity: 0.118985	Sterimol/B1: 2.26619	Sterimol/B2: 3.56082	Sterimol/B3: 4.37807
Sterimol/B4: 5.91233	Sterimol/L: 13.5344

Surface and Volume Properties
Accessible surface: 462.533	Positive charged surface: 200.626	Negative charged surface: 261.906	Volume: 233.375
Hydrophobic surface: 380.05	Hydrophilic surface: 82.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.