ANALYTICONDISCOVERY-ZINC04277861

MMsINC code: MMs00035399

• Type: Neutral
• Formula: C₂₅H₃₁N₅O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1cccnc1
• InChI: InChI=1/C25H31N5O4S/c26-22(31)19(14-17-6-2-1-3-7-17)28-23(32)20-16-29(24(33)18-8-4-10-27-15-18)11-12-30(20)25(34)21-9-5-13-35-21/h4-5,8-10,13,15,17,19-20H,1-3,6-7,11-12,14,16H2,(H2,26,31)(H,28,32)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=185.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.62 g/mol
• logS: -5.41104
• SlogP: 2.0504
• Reactive groups: 0

Topological Properties

• Globularity: 0.111349
• Sterimol/B1: 4.24782
• Sterimol/B2: 4.55389
• Sterimol/B3: 5.87998
• Sterimol/B4: 7.91689
• Sterimol/L: 18.5871

Surface and Volume Properties

• Accessible surface: 755.842
• Positive charged surface: 511.536
• Negative charged surface: 244.306
• Volume: 457.75
• Hydrophobic surface: 584.787
• Hydrophilic surface: 171.055

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0