NCID-ZINC01699921

MMsINC code: MMs02329816

• Type: Neutral
• Formula: C₇H₁₆N₂O₂S
• SMILES: S(=O)(=O)(N1CCN(CC1)C)CC
• InChI: InChI=1/C7H16N2O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h3-7H2,1-2H3

Potential Energy
Epot(MMFF94)=26.0547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.283 g/mol
• logS: 0.15148
• SlogP: -0.4165
• Reactive groups: 0

Topological Properties

• Globularity: 0.0845382
• Sterimol/B1: 3.00516
• Sterimol/B2: 3.2257
• Sterimol/B3: 3.58051
• Sterimol/B4: 3.58184
• Sterimol/L: 12.489

Surface and Volume Properties

• Accessible surface: 383.789
• Positive charged surface: 301.198
• Negative charged surface: 82.5916
• Volume: 180
• Hydrophobic surface: 304.037
• Hydrophilic surface: 79.752

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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