MMsINC Database Search


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MMsINC code: MMs02668497

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8205 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.94905	SlogP: 2.19082	Reactive groups: 0

Topological Properties
Globularity: 0.337339	Sterimol/B1: 2.02125	Sterimol/B2: 3.39507	Sterimol/B3: 5.22965
Sterimol/B4: 6.70634	Sterimol/L: 10.7742

Surface and Volume Properties
Accessible surface: 423.036	Positive charged surface: 246.179	Negative charged surface: 176.857	Volume: 222.25
Hydrophobic surface: 336.278	Hydrophilic surface: 86.758

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.