NCID-ZINC06018521

MMsINC code: MMs02517555

• Type: Neutral
• Formula: C₂₃H₂₉N₂O₄S+
• SMILES: S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C23H28N2O4S/c1-3-17(2)21(23(28)29)24-22(27)18-11-5-6-12-19(18)30-20(26)13-7-10-16-25-14-8-4-9-15-25/h4-6,8-9,11-12,14-15,17,21H,3,7,10,13,16H2,1-2H3,(H-,24,27,28,29)/p+1/t17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=104.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.561 g/mol
• logS: -4.87281
• SlogP: 3.9588
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581895
• Sterimol/B1: 2.42769
• Sterimol/B2: 2.5266
• Sterimol/B3: 5.86136
• Sterimol/B4: 12.1789
• Sterimol/L: 18.0251

Surface and Volume Properties

• Accessible surface: 749.941
• Positive charged surface: 486.591
• Negative charged surface: 263.35
• Volume: 417.125
• Hydrophobic surface: 545.516
• Hydrophilic surface: 204.425

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1