MMsINC Database Search


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

MMsINC code: MMs01983664

Type: Neutral
Formula: C₁₃H₁₄O₄S

SMILES:

S1(=O)(=O)CC(C=C1)CC(Oc1ccccc1C)=O

InChI:

InChI=1/C13H14O4S/c1-10-4-2-3-5-12(10)17-13(14)8-11-6-7-18(15,16)9-11/h2-7,11H,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.34 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -2.06249	SlogP: 1.84882	Reactive groups: 0

Topological Properties
Globularity: 0.0705872	Sterimol/B1: 2.34732	Sterimol/B2: 2.70732	Sterimol/B3: 3.93241
Sterimol/B4: 6.00453	Sterimol/L: 14.7665

Surface and Volume Properties
Accessible surface: 461.138	Positive charged surface: 240.904	Negative charged surface: 220.234	Volume: 237.75
Hydrophobic surface: 355.523	Hydrophilic surface: 105.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.