MMsINC Database Search


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

MMsINC code: MMs00849364

Type: Ionized
Formula: C₁₄H₁₇O₂S-

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C14H18O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.201 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -4.05131	SlogP: 2.8824	Reactive groups: 0

Topological Properties
Globularity: 0.047501	Sterimol/B1: 2.39541	Sterimol/B2: 3.19574	Sterimol/B3: 3.43242
Sterimol/B4: 4.89892	Sterimol/L: 16.1294

Surface and Volume Properties
Accessible surface: 486.01	Positive charged surface: 297.25	Negative charged surface: 188.76	Volume: 246.875
Hydrophobic surface: 363.454	Hydrophilic surface: 122.556

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:

MMs00849363
CHEMDIV-ZINC00309771