MMsINC Database Search


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

MMsINC code: MMs00399971

Type: Neutral
Formula: C₁₃H₁₂O₄S

SMILES:

S1(OC(CO1)COc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C13H12O4S/c14-18-16-9-11(17-18)8-15-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9H2/t11-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7017 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -4.23175	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0373327	Sterimol/B1: 2.97034	Sterimol/B2: 3.2799	Sterimol/B3: 3.84413
Sterimol/B4: 6.62465	Sterimol/L: 13.7593

Surface and Volume Properties
Accessible surface: 467.883	Positive charged surface: 261.594	Negative charged surface: 195.217	Volume: 229.25
Hydrophobic surface: 360.889	Hydrophilic surface: 106.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.