MMsINC Database Search


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MMsINC code: MMs02446518

Type: Neutral
Formula: C₁₃H₁₀N₂O₂S

SMILES:

S(=O)(=O)(C=[N+]=[N-])c1ccccc1-c1ccccc1

InChI:

InChI=1/C13H10N2O2S/c14-15-10-18(16,17)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2336 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -4.45701	SlogP: 2.3854	Reactive groups: 0

Topological Properties
Globularity: 0.187073	Sterimol/B1: 3.32738	Sterimol/B2: 3.47716	Sterimol/B3: 3.80384
Sterimol/B4: 5.88243	Sterimol/L: 12.1267

Surface and Volume Properties
Accessible surface: 422.104	Positive charged surface: 201.588	Negative charged surface: 218.732	Volume: 229.125
Hydrophobic surface: 329.95	Hydrophilic surface: 92.154

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.