CHEMBRIDGE-ZINC04746918

MMsINC code: MMs00782829

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₃S₂
• SMILES: S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(CCCC(=O)Nc2sccn2)C1=O
• InChI: InChI=1/C20H19N3O3S2/c1-14(12-15-6-3-2-4-7-15)13-16-18(25)23(20(26)28-16)10-5-8-17(24)22-19-21-9-11-27-19/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,22,24)/b14-12+,16-13-

Potential Energy
Epot(MMFF94)=86.45 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.522 g/mol
• logS: -5.68583
• SlogP: 4.5446
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376654
• Sterimol/B1: 3.4152
• Sterimol/B2: 3.64238
• Sterimol/B3: 4.70286
• Sterimol/B4: 6.18575
• Sterimol/L: 22.8219

Surface and Volume Properties

• Accessible surface: 677.244
• Positive charged surface: 375.32
• Negative charged surface: 301.924
• Volume: 371.375
• Hydrophobic surface: 498.891
• Hydrophilic surface: 178.353

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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