ENAMINE-ZINC05935952

MMsINC code: MMs01645673

• Type: Neutral
• Formula: C₂₁H₂₅N₄O₃S+
• SMILES: S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCCCn1cc[nH+]c1
• InChI: InChI=1/C21H24N4O3S/c1-2-25(19-7-4-3-5-8-19)29(27,28)20-11-9-18(10-12-20)21(26)23-13-6-15-24-16-14-22-17-24/h3-5,7-12,14,16-17H,2,6,13,15H2,1H3,(H,23,26)/p+1

Potential Energy
Epot(MMFF94)=53.1454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.522 g/mol
• logS: -4.06559
• SlogP: 2.6039
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779075
• Sterimol/B1: 2.42534
• Sterimol/B2: 3.78695
• Sterimol/B3: 5.57189
• Sterimol/B4: 7.99765
• Sterimol/L: 20.0973

Surface and Volume Properties

• Accessible surface: 707.486
• Positive charged surface: 496.345
• Negative charged surface: 211.141
• Volume: 393.875
• Hydrophobic surface: 478.939
• Hydrophilic surface: 228.547

Pharmacophoric Properties

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