MMsINC Database Search


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

MMsINC code: MMs01863529

Type: Neutral
Formula: C₁₁H₁₅O₄PS₂

SMILES:

S(P(=S)(OC)O)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C11H15O4PS2/c1-3-15-11(12)10(18-16(13,17)14-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,13,17)/t10-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7753 kcal/mol

Physical Properties
Molecular Weight: 306.343 g/mol	logS: -4.12656	SlogP: 2.9827	Reactive groups: 0

Topological Properties
Globularity: 0.161227	Sterimol/B1: 3.07039	Sterimol/B2: 3.83143	Sterimol/B3: 3.97492
Sterimol/B4: 6.85601	Sterimol/L: 14.629

Surface and Volume Properties
Accessible surface: 509.844	Positive charged surface: 321.692	Negative charged surface: 188.152	Volume: 263.375
Hydrophobic surface: 347.278	Hydrophilic surface: 162.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.