MMsINC Database Search


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

MMsINC code: MMs02555355

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H13NO3S/c18-14-10-8-13(9-11-14)17-21(19,20)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7446 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.56265	SlogP: 3.3462	Reactive groups: 0

Topological Properties
Globularity: 0.27948	Sterimol/B1: 3.03595	Sterimol/B2: 3.07558	Sterimol/B3: 5.96817
Sterimol/B4: 6.62978	Sterimol/L: 12.8816

Surface and Volume Properties
Accessible surface: 483.389	Positive charged surface: 250.189	Negative charged surface: 226.718	Volume: 265.75
Hydrophobic surface: 359.83	Hydrophilic surface: 123.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.