MMsINC Database Search


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

MMsINC code: MMs02669962

Type: Ionized
Formula: C₁₃H₁₅O₃S-

SMILES:

s1cccc1C1(CCCCC1=O)CCC(=O)[O-]

InChI:

InChI=1/C13H16O3S/c14-10-4-1-2-7-13(10,8-6-12(15)16)11-5-3-9-17-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0681 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.59655	SlogP: 1.6591	Reactive groups: 0

Topological Properties
Globularity: 0.24959	Sterimol/B1: 3.402	Sterimol/B2: 3.42366	Sterimol/B3: 4.30994
Sterimol/B4: 7.4483	Sterimol/L: 11.6867

Surface and Volume Properties
Accessible surface: 439.544	Positive charged surface: 234.333	Negative charged surface: 205.211	Volume: 236.125
Hydrophobic surface: 323.381	Hydrophilic surface: 116.163

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:

MMs02669961
PUBCHEM-ZINC00385850