PUBCHEM-ZINC03619323

MMsINC code: MMs03023730

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

Potential Energy
Epot(MMFF94)=15.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.267 g/mol
• logS: -1.3697
• SlogP: 1.0957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787964
• Sterimol/B1: 2.45276
• Sterimol/B2: 3.39664
• Sterimol/B3: 3.39875
• Sterimol/B4: 6.22817
• Sterimol/L: 12.8943

Surface and Volume Properties

• Accessible surface: 419.804
• Positive charged surface: 264.692
• Negative charged surface: 155.112
• Volume: 198.75
• Hydrophobic surface: 276.174
• Hydrophilic surface: 143.63

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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