MMsINC Database Search


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MMsINC code: MMs02213201

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8143 kcal/mol

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

Topological Properties
Globularity: 0.166422	Sterimol/B1: 2.44214	Sterimol/B2: 3.27498	Sterimol/B3: 3.80939
Sterimol/B4: 6.77879	Sterimol/L: 12.0865

Surface and Volume Properties
Accessible surface: 439.898	Positive charged surface: 248.359	Negative charged surface: 191.54	Volume: 224.625
Hydrophobic surface: 294.385	Hydrophilic surface: 145.513

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.