MMsINC Database Search


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MMsINC code: MMs00059664

Type: Neutral
Formula: C₁₃H₁₀N₂O₂S₂

SMILES:

s1c2c(nc1NS(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C13H10N2O2S2/c16-19(17,10-6-2-1-3-7-10)15-13-14-11-8-4-5-9-12(11)18-13/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2867 kcal/mol

Physical Properties
Molecular Weight: 290.367 g/mol	logS: -4.33357	SlogP: 3.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0977627	Sterimol/B1: 2.52678	Sterimol/B2: 2.72802	Sterimol/B3: 4.93549
Sterimol/B4: 6.61464	Sterimol/L: 13.4828

Surface and Volume Properties
Accessible surface: 472.957	Positive charged surface: 227.05	Negative charged surface: 245.907	Volume: 243.25
Hydrophobic surface: 352.544	Hydrophilic surface: 120.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.