MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02682483

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8359 kcal/mol

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

Topological Properties
Globularity: 0.231466	Sterimol/B1: 2.35924	Sterimol/B2: 3.00848	Sterimol/B3: 4.39428
Sterimol/B4: 6.3606	Sterimol/L: 11.5814

Surface and Volume Properties
Accessible surface: 442.106	Positive charged surface: 255.47	Negative charged surface: 186.636	Volume: 223.5
Hydrophobic surface: 347.225	Hydrophilic surface: 94.881

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.