MMsINC Database Search


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

MMsINC code: MMs00094411

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C13H14N2O2S/c1-11-7-8-13(14-9-11)15-18(16,17)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4467 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.20435	SlogP: 2.59832	Reactive groups: 0

Topological Properties
Globularity: 0.0385023	Sterimol/B1: 2.58824	Sterimol/B2: 2.63542	Sterimol/B3: 4.11722
Sterimol/B4: 6.0823	Sterimol/L: 15.0142

Surface and Volume Properties
Accessible surface: 475.142	Positive charged surface: 276.333	Negative charged surface: 198.808	Volume: 242
Hydrophobic surface: 389.332	Hydrophilic surface: 85.81

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.