MMsINC Database Search


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

MMsINC code: MMs03312004

Type: Neutral
Formula: C₇H₁₇O₂PS₂

SMILES:

S(P(SCC)(OCC)=O)C(C)C

InChI:

InChI=1/C7H17O2PS2/c1-5-9-10(8,11-6-2)12-7(3)4/h7H,5-6H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.6879 kcal/mol

Physical Properties
Molecular Weight: 228.317 g/mol	logS: -2.87326	SlogP: 2.9555	Reactive groups: 0

Topological Properties
Globularity: 0.085283	Sterimol/B1: 2.32612	Sterimol/B2: 2.53493	Sterimol/B3: 3.97066
Sterimol/B4: 7.38582	Sterimol/L: 12.3659

Surface and Volume Properties
Accessible surface: 431.876	Positive charged surface: 262.464	Negative charged surface: 169.412	Volume: 214.125
Hydrophobic surface: 261.625	Hydrophilic surface: 170.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.