MMsINC Database Search


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

MMsINC code: MMs02398765

Type: Neutral
Formula: C₁₁H₁₂O₂S

SMILES:

S1c2c(cccc2)C(OC1CCC)=O

InChI:

InChI=1/C11H12O2S/c1-2-5-10-13-11(12)8-6-3-4-7-9(8)14-10/h3-4,6-7,10H,2,5H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1877 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -3.86178	SlogP: 3.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0264789	Sterimol/B1: 2.70964	Sterimol/B2: 2.90114	Sterimol/B3: 4.05197
Sterimol/B4: 4.43339	Sterimol/L: 13.6008

Surface and Volume Properties
Accessible surface: 406.216	Positive charged surface: 235.362	Negative charged surface: 170.854	Volume: 196.875
Hydrophobic surface: 296.711	Hydrophilic surface: 109.505

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

Ions/Tautomers related molecules: no related molecules available.