NCID-ZINC01719957

MMsINC code: MMs02344964

• Type: Ionized
• Formula: C₁₀H₂₅NO₃PS+
• SMILES: S=P(OCC[NH+](CC)CC)(OCC)OCC
• InChI: InChI=1/C10H24NO3PS/c1-5-11(6-2)9-10-14-15(16,12-7-3)13-8-4/h5-10H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=-11.6221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.354 g/mol
• logS: -2.30156
• SlogP: 1.2252
• Reactive groups: 0

Topological Properties

• Globularity: 0.337315
• Sterimol/B1: 3.26867
• Sterimol/B2: 3.69207
• Sterimol/B3: 5.02184
• Sterimol/B4: 5.76516
• Sterimol/L: 12.862

Surface and Volume Properties

• Accessible surface: 481.649
• Positive charged surface: 338.922
• Negative charged surface: 142.727
• Volume: 271.25
• Hydrophobic surface: 324.345
• Hydrophilic surface: 157.304

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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