ENAMINE-ZINC03293237

MMsINC code: MMs01354425

• Type: Neutral
• Formula: C₂₄H₂₆N₅O₃S₂+
• SMILES: s1cc(nc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](CC2)C)ccc1)-c1c2c([nH]c1C)cccc2
• InChI: InChI=1/C24H25N5O3S2/c1-16-22(19-8-3-4-9-20(19)25-16)21-15-33-24(26-21)27-23(30)17-6-5-7-18(14-17)34(31,32)29-12-10-28(2)11-13-29/h3-9,14-15,25H,10-13H2,1-2H3,(H,26,27,30)/p+1

Potential Energy
Epot(MMFF94)=74.7028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.636 g/mol
• logS: -5.76061
• SlogP: 2.37112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443512
• Sterimol/B1: 2.3125
• Sterimol/B2: 3.7066
• Sterimol/B3: 5.12227
• Sterimol/B4: 8.17182
• Sterimol/L: 21.0249

Surface and Volume Properties

• Accessible surface: 756.418
• Positive charged surface: 461.857
• Negative charged surface: 284.598
• Volume: 453.75
• Hydrophobic surface: 564.666
• Hydrophilic surface: 191.752

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0