MMsINC Database Search


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

MMsINC code: MMs02228173

Type: Ionized
Formula: C₁₆H₁₂NO₂S-

SMILES:

s1c2c(nc1-c1ccccc1)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C16H13NO2S/c1-10(16(18)19)12-7-8-14-13(9-12)17-15(20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3582 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.24874	SlogP: 2.8167	Reactive groups: 0

Topological Properties
Globularity: 0.0340683	Sterimol/B1: 2.39709	Sterimol/B2: 3.60714	Sterimol/B3: 5.13316
Sterimol/B4: 5.28537	Sterimol/L: 16.1093

Surface and Volume Properties
Accessible surface: 507.501	Positive charged surface: 252.646	Negative charged surface: 254.855	Volume: 262.75
Hydrophobic surface: 384.524	Hydrophilic surface: 122.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02228172
NCID-ZINC01567059