MMsINC Database Search


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

MMsINC code: MMs02553004

Type: Ionized
Formula: C₁₃H₁₃O₃S-

SMILES:

s1c(ccc1C(=O)[O-])C#CC1(O)CCCCC1

InChI:

InChI=1/C13H14O3S/c14-12(15)11-5-4-10(17-11)6-9-13(16)7-2-1-3-8-13/h4-5,16H,1-3,7-8H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0121 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.74472	SlogP: 1.15831	Reactive groups: 0

Topological Properties
Globularity: 0.112485	Sterimol/B1: 2.49941	Sterimol/B2: 3.54383	Sterimol/B3: 4.08934
Sterimol/B4: 5.59149	Sterimol/L: 14.4782

Surface and Volume Properties
Accessible surface: 468.067	Positive charged surface: 255.126	Negative charged surface: 212.941	Volume: 231.625
Hydrophobic surface: 332.975	Hydrophilic surface: 135.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02553003
OAKWOOD-ZINC04312746