ENAMINE-ZINC03220092

MMsINC code: MMs01312848

• Type: Neutral
• Formula: C₂₈H₂₇N₄O₃S₂+
• SMILES: s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N3CCc4c3cccc4)ccc1)CC[NH+](C2)Cc1ccccc1
• InChI: InChI=1/C28H26N4O3S2/c33-27(30-28-29-24-14-15-31(19-26(24)36-28)18-20-7-2-1-3-8-20)22-10-6-11-23(17-22)37(34,35)32-16-13-21-9-4-5-12-25(21)32/h1-12,17H,13-16,18-19H2,(H,29,30,33)/p+1

Potential Energy
Epot(MMFF94)=69.7098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.681 g/mol
• logS: -6.8522
• SlogP: 3.82074
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431963
• Sterimol/B1: 2.34072
• Sterimol/B2: 4.37559
• Sterimol/B3: 5.2765
• Sterimol/B4: 6.94323
• Sterimol/L: 22.9693

Surface and Volume Properties

• Accessible surface: 816.301
• Positive charged surface: 483.384
• Negative charged surface: 332.917
• Volume: 488.375
• Hydrophobic surface: 672.139
• Hydrophilic surface: 144.162

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