MMsINC Database Search


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MMsINC code: MMs00452800

Type: Neutral
Formula: C₉H₂₁O₃PS

SMILES:

S(P(OCC)(OCC)=O)CCCCC

InChI:

InChI=1/C9H21O3PS/c1-4-7-8-9-14-13(10,11-5-2)12-6-3/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.3861 kcal/mol

Physical Properties
Molecular Weight: 240.304 g/mol	logS: -2.92902	SlogP: 3.0207	Reactive groups: 0

Topological Properties
Globularity: 0.138678	Sterimol/B1: 2.60843	Sterimol/B2: 2.78336	Sterimol/B3: 5.14247
Sterimol/B4: 7.51934	Sterimol/L: 13.1238

Surface and Volume Properties
Accessible surface: 489.382	Positive charged surface: 336.022	Negative charged surface: 153.36	Volume: 239.125
Hydrophobic surface: 340.091	Hydrophilic surface: 149.291

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

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.