MMsINC Database Search


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MMsINC code: MMs03032156

Type: Neutral
Formula: C₈H₁₉O₂PS

SMILES:

S(P(OCCC)(=O)CC)CCC

InChI:

InChI=1/C8H19O2PS/c1-4-7-10-11(9,6-3)12-8-5-2/h4-8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.9002 kcal/mol

Physical Properties
Molecular Weight: 210.278 g/mol	logS: -1.84579	SlogP: 2.699	Reactive groups: 0

Topological Properties
Globularity: 0.102134	Sterimol/B1: 2.23528	Sterimol/B2: 3.3999	Sterimol/B3: 3.4084
Sterimol/B4: 7.63471	Sterimol/L: 12.5675

Surface and Volume Properties
Accessible surface: 450.667	Positive charged surface: 308.304	Negative charged surface: 142.363	Volume: 212.625
Hydrophobic surface: 329.104	Hydrophilic surface: 121.563

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

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Ions/Tautomers related molecules: no related molecules available.