COMGENEX-ZINC05097221

MMsINC code: MMs01174998

• Type: Neutral
• Formula: C₂₁H₂₀N₄O₂S
• SMILES: s1c(nnc1NC(=O)C(NC(=O)C1CC1c1ccccc1)C)-c1ccccc1
• InChI: InChI=1/C21H20N4O2S/c1-13(22-19(27)17-12-16(17)14-8-4-2-5-9-14)18(26)23-21-25-24-20(28-21)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3,(H,22,27)(H,23,25,26)/t13-,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=86.5146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.483 g/mol
• logS: -6.52164
• SlogP: 3.452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290795
• Sterimol/B1: 2.05274
• Sterimol/B2: 3.06446
• Sterimol/B3: 4.5745
• Sterimol/B4: 7.96543
• Sterimol/L: 22.2668

Surface and Volume Properties

• Accessible surface: 694.533
• Positive charged surface: 365.25
• Negative charged surface: 329.283
• Volume: 370
• Hydrophobic surface: 521.432
• Hydrophilic surface: 173.101

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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