MMsINC Database Search


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

MMsINC code: MMs01259412

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

s1c2cc(ccc2nc1)C(OCc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H13NO3S/c1-19-13-4-2-3-11(7-13)9-20-16(18)12-5-6-14-15(8-12)21-10-17-14/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6658 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.27	SlogP: 3.9283	Reactive groups: 0

Topological Properties
Globularity: 0.0565974	Sterimol/B1: 2.34627	Sterimol/B2: 2.47355	Sterimol/B3: 5.08045
Sterimol/B4: 5.85903	Sterimol/L: 17.7263

Surface and Volume Properties
Accessible surface: 545.202	Positive charged surface: 330.138	Negative charged surface: 215.063	Volume: 274.25
Hydrophobic surface: 436.311	Hydrophilic surface: 108.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.