PUBCHEM-ZINC03619323

MMsINC code: MMs03023731

• Type: Ionized
• Formula: C₇H₁₉NOPS+
• SMILES: S([PH](=O)C)CC[NH+](CC)CC
• InChI: InChI=1/C7H18NOPS/c1-4-8(5-2)6-7-11-10(3)9/h10H,4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=-4.15525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.275 g/mol
• logS: -1.34531
• SlogP: -0.3214
• Reactive groups: 0

Topological Properties

• Globularity: 0.410308
• Sterimol/B1: 2.27362
• Sterimol/B2: 2.29342
• Sterimol/B3: 5.64235
• Sterimol/B4: 6.69011
• Sterimol/L: 10.3724

Surface and Volume Properties

• Accessible surface: 393.967
• Positive charged surface: 265.624
• Negative charged surface: 128.343
• Volume: 201.25
• Hydrophobic surface: 272.303
• Hydrophilic surface: 121.664

Pharmacophoric Properties

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