CHEMBRIDGE-ZINC01126891

MMsINC code: MMs00665986

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₃S
• SMILES: S=C1NC(=O)/C(=C/c2c3c(n(c2)CC(=O)NC2CC2)cccc3)/C(=O)N1CC
• InChI: InChI=1/C20H20N4O3S/c1-2-24-19(27)15(18(26)22-20(24)28)9-12-10-23(11-17(25)21-13-7-8-13)16-6-4-3-5-14(12)16/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,21,25)(H,22,26,28)/b15-9+

Potential Energy
Epot(MMFF94)=62.6345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.471 g/mol
• logS: -5.19446
• SlogP: 1.8329
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570428
• Sterimol/B1: 3.34189
• Sterimol/B2: 4.5006
• Sterimol/B3: 4.58086
• Sterimol/B4: 7.60666
• Sterimol/L: 19.0459

Surface and Volume Properties

• Accessible surface: 666.856
• Positive charged surface: 392.959
• Negative charged surface: 267.93
• Volume: 365.375
• Hydrophobic surface: 410.179
• Hydrophilic surface: 256.677

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