NCID-ZINC01568286

MMsINC code: MMs02229206

• Type: Neutral
• Formula: C₁₀H₂₂NO₃S+
• SMILES: S(O)(=O)(=O)CC[N+](C)(C)C1CCCCC1
• InChI: InChI=1/C10H21NO3S/c1-11(2,8-9-15(12,13)14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=47.7661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.356 g/mol
• logS: -0.84974
• SlogP: 0.7176
• Reactive groups: 0

Topological Properties

• Globularity: 0.125368
• Sterimol/B1: 2.19025
• Sterimol/B2: 2.92795
• Sterimol/B3: 4.07574
• Sterimol/B4: 6.14551
• Sterimol/L: 13.58

Surface and Volume Properties

• Accessible surface: 428.549
• Positive charged surface: 302.389
• Negative charged surface: 126.159
• Volume: 222.75
• Hydrophobic surface: 271.854
• Hydrophilic surface: 156.695

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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