MMsINC Database Search


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

MMsINC code: MMs02347793

Type: Ionized
Formula: C₁₁H₁₃O₂S-

SMILES:

S(CCCC)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H14O2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5504 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -3.68033	SlogP: 1.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0164096	Sterimol/B1: 2.37087	Sterimol/B2: 2.38339	Sterimol/B3: 3.7338
Sterimol/B4: 4.31053	Sterimol/L: 15.622

Surface and Volume Properties
Accessible surface: 440.897	Positive charged surface: 237.738	Negative charged surface: 203.159	Volume: 207.125
Hydrophobic surface: 294.637	Hydrophilic surface: 146.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02347792
NCID-ZINC01723530