MMsINC Database Search


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MMsINC code: MMs03311980

Type: Neutral
Formula: C₄H₁₂NO₂PS

SMILES:

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

InChI:

InChI=1/C4H12NO2PS/c1-3-7-8(5,6)9-4-2/h3-4H2,1-2H3,(H2,5,6)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.7929 kcal/mol

Physical Properties
Molecular Weight: 169.185 g/mol	logS: -1.20096	SlogP: 0.7726	Reactive groups: 0

Topological Properties
Globularity: 0.0842035	Sterimol/B1: 2.61542	Sterimol/B2: 3.46027	Sterimol/B3: 4.02486
Sterimol/B4: 4.17589	Sterimol/L: 11.9321

Surface and Volume Properties
Accessible surface: 360.505	Positive charged surface: 242.061	Negative charged surface: 118.444	Volume: 152.375
Hydrophobic surface: 191.2	Hydrophilic surface: 169.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.