MMsINC Database Search


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MMsINC code: MMs00452948

Type: Neutral
Formula: C₆H₁₆NO₃PS

SMILES:

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

InChI:

InChI=1/C6H16NO3PS/c1-5-9-11(8,10-6-2)12-7(3)4/h5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9092 kcal/mol

Physical Properties
Molecular Weight: 213.238 g/mol	logS: -1.14247	SlogP: 1.3071	Reactive groups: 0

Topological Properties
Globularity: 0.146526	Sterimol/B1: 2.46707	Sterimol/B2: 2.51407	Sterimol/B3: 4.32848
Sterimol/B4: 6.9722	Sterimol/L: 12.2821

Surface and Volume Properties
Accessible surface: 428.671	Positive charged surface: 311.267	Negative charged surface: 117.404	Volume: 198
Hydrophobic surface: 308.395	Hydrophilic surface: 120.276

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