MMsINC Database Search


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MMsINC code: MMs02677927

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C12H12N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-11-6-8-13-9-7-11/h2-9H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4767 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.2625	SlogP: 2.19082	Reactive groups: 0

Topological Properties
Globularity: 0.147319	Sterimol/B1: 3.06767	Sterimol/B2: 3.54154	Sterimol/B3: 3.6196
Sterimol/B4: 6.48684	Sterimol/L: 12.4367

Surface and Volume Properties
Accessible surface: 440.336	Positive charged surface: 270.463	Negative charged surface: 169.873	Volume: 224.125
Hydrophobic surface: 340.362	Hydrophilic surface: 99.974

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.