ENAMINE-ZINC03296815

MMsINC code: MMs01356377

• Type: Neutral
• Formula: C₂₉H₂₉N₄O₃S₂+
• SMILES: s1c2c(nc1NC(=O)c1ccc(S(=O)(=O)N3CCc4c(C3)cccc4)cc1)CC[NH+](C2)Cc1ccccc1
• InChI: InChI=1/C29H28N4O3S2/c34-28(31-29-30-26-15-16-32(20-27(26)37-29)18-21-6-2-1-3-7-21)23-10-12-25(13-11-23)38(35,36)33-17-14-22-8-4-5-9-24(22)19-33/h1-13H,14-20H2,(H,30,31,34)/p+1

Potential Energy
Epot(MMFF94)=61.8229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.708 g/mol
• logS: -6.79624
• SlogP: 4.08274
• Reactive groups: 0

Topological Properties

• Globularity: 0.064847
• Sterimol/B1: 3.27519
• Sterimol/B2: 4.12226
• Sterimol/B3: 6.15626
• Sterimol/B4: 7.68911
• Sterimol/L: 21.4745

Surface and Volume Properties

• Accessible surface: 835.124
• Positive charged surface: 510.979
• Negative charged surface: 324.145
• Volume: 507.375
• Hydrophobic surface: 681.039
• Hydrophilic surface: 154.085

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0