MMsINC Database Search


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MMsINC code: MMs02252660

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NNc1ccccc1)c1ccccc1

InChI:

InChI=1/C12H12N2O2S/c15-17(16,12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7702 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -3.02665	SlogP: 1.992	Reactive groups: 0

Topological Properties
Globularity: 0.0514058	Sterimol/B1: 2.92101	Sterimol/B2: 3.56558	Sterimol/B3: 3.92543
Sterimol/B4: 5.20977	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 458.076	Positive charged surface: 222.537	Negative charged surface: 235.539	Volume: 224.25
Hydrophobic surface: 368.201	Hydrophilic surface: 89.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.