ANALYTICONDISCOVERY-ZINC08296743

MMsINC code: MMs00039539

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₃S
• SMILES: s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)NC3CCCCC3)C2=O)cc1
• InChI: InChI=1/C23H26N4O3S/c28-21-20-18(26-23(30)24-15-5-2-1-3-6-15)10-11-27(20)22(29)16-13-14(8-9-17(16)25-21)19-7-4-12-31-19/h4,7-9,12-13,15,18,20H,1-3,5-6,10-11H2,(H,25,28)(H2,24,26,30)/t18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=76.6454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.552 g/mol
• logS: -5.66042
• SlogP: 3.5822
• Reactive groups: 1

Topological Properties

• Globularity: 0.0660563
• Sterimol/B1: 2.29677
• Sterimol/B2: 3.1321
• Sterimol/B3: 5.70879
• Sterimol/B4: 7.61178
• Sterimol/L: 21.4756

Surface and Volume Properties

• Accessible surface: 712.971
• Positive charged surface: 450.493
• Negative charged surface: 262.478
• Volume: 403.875
• Hydrophobic surface: 565.881
• Hydrophilic surface: 147.09

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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