MMsINC Database Search


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

MMsINC code: MMs01592573

Type: Ionized
Formula: C₁₈H₁₄NO₂S-

SMILES:

s1c2c(nc1/C(=C/c1ccccc1)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C18H15NO2S/c20-17(21)11-10-14(12-13-6-2-1-3-7-13)18-19-15-8-4-5-9-16(15)22-18/h1-9,12H,10-11H2,(H,20,21)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1678 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.17881	SlogP: 3.367	Reactive groups: 0

Topological Properties
Globularity: 0.0675074	Sterimol/B1: 2.65071	Sterimol/B2: 3.38215	Sterimol/B3: 3.40359
Sterimol/B4: 7.6589	Sterimol/L: 16.2133

Surface and Volume Properties
Accessible surface: 548.859	Positive charged surface: 276.381	Negative charged surface: 272.478	Volume: 293.625
Hydrophobic surface: 430.817	Hydrophilic surface: 118.042

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

Parent related molecule:

MMs01592572
ENAMINE-ZINC05131359