MMsINC Database Search


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

MMsINC code: MMs00481016

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(O\N=C(/C)\c1ncccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O3S/c1-11-6-8-13(9-7-11)20(17,18)19-16-12(2)14-5-3-4-10-15-14/h3-10H,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8916 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.34035	SlogP: 2.51952	Reactive groups: 0

Topological Properties
Globularity: 0.103607	Sterimol/B1: 2.46914	Sterimol/B2: 2.56944	Sterimol/B3: 5.46067
Sterimol/B4: 7.09887	Sterimol/L: 14.4739

Surface and Volume Properties
Accessible surface: 522.651	Positive charged surface: 286.971	Negative charged surface: 235.68	Volume: 263.75
Hydrophobic surface: 432.01	Hydrophilic surface: 90.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.