MMsINC Database Search


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MMsINC code: MMs00327251

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(N)ccc1

InChI:

InChI=1/C12H12N2O2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h1-9,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7687 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.7676	SlogP: 2.0696	Reactive groups: 0

Topological Properties
Globularity: 0.242559	Sterimol/B1: 2.75682	Sterimol/B2: 3.57077	Sterimol/B3: 4.60674
Sterimol/B4: 6.27715	Sterimol/L: 11.8638

Surface and Volume Properties
Accessible surface: 443.011	Positive charged surface: 244.457	Negative charged surface: 198.554	Volume: 222.25
Hydrophobic surface: 299.706	Hydrophilic surface: 143.305

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.