ENAMINE-ZINC06637176

MMsINC code: MMs01688182

• Type: Neutral
• Formula: C₂₂H₃₄N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)NCC1CCCCC1)C)\C=C\c1ccccc1
• InChI: InChI=1/C22H33N3O3S/c1-19(22(26)23-18-21-10-6-3-7-11-21)24-13-15-25(16-14-24)29(27,28)17-12-20-8-4-2-5-9-20/h2,4-5,8-9,12,17,19,21H,3,6-7,10-11,13-16,18H2,1H3,(H,23,26)/p+1/b17-12+/t19-/m0/s1

Potential Energy
Epot(MMFF94)=66.2282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.598 g/mol
• logS: -4.21154
• SlogP: 1.2726
• Reactive groups: 0

Topological Properties

• Globularity: 0.076148
• Sterimol/B1: 2.82885
• Sterimol/B2: 4.73336
• Sterimol/B3: 4.74692
• Sterimol/B4: 6.83562
• Sterimol/L: 18.7568

Surface and Volume Properties

• Accessible surface: 713.644
• Positive charged surface: 498.247
• Negative charged surface: 215.397
• Volume: 421.75
• Hydrophobic surface: 590.987
• Hydrophilic surface: 122.657

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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