ASINEX-ZINC04909754

MMsINC code: MMs00403190

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₂S
• SMILES: s1ccnc1NC(=O)CN1CCC(NC(=O)C23CC4CC(C2)CC(C3)C4)CC1
• InChI: InChI=1/C21H30N4O2S/c26-18(24-20-22-3-6-28-20)13-25-4-1-17(2-5-25)23-19(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h3,6,14-17H,1-2,4-5,7-13H2,(H,23,27)(H,22,24,26)/t14-,15+,16-,21-

Potential Energy
Epot(MMFF94)=71.6326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.563 g/mol
• logS: -5.07905
• SlogP: 2.8786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476402
• Sterimol/B1: 2.50519
• Sterimol/B2: 3.70026
• Sterimol/B3: 4.14811
• Sterimol/B4: 7.46923
• Sterimol/L: 20.2704

Surface and Volume Properties

• Accessible surface: 667.738
• Positive charged surface: 502.188
• Negative charged surface: 165.55
• Volume: 383.375
• Hydrophobic surface: 579.589
• Hydrophilic surface: 88.149

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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