CHEMDIV-ZINC03665077

MMsINC code: MMs00916033

• Type: Neutral
• Formula: C₁₉H₂₂N₆O₄S₂
• SMILES: S(CC(=O)NC1CCCCC1)C=1NC(=O)c2c(n(nc2)-c2ccc(S(=O)(=O)N)cc2)N=1
• InChI: InChI=1/C19H22N6O4S2/c20-31(28,29)14-8-6-13(7-9-14)25-17-15(10-21-25)18(27)24-19(23-17)30-11-16(26)22-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H,22,26)(H2,20,28,29)(H,23,24,27)

Potential Energy
Epot(MMFF94)=39.1573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.555 g/mol
• logS: -5.57478
• SlogP: 1.4327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438387
• Sterimol/B1: 2.80646
• Sterimol/B2: 4.18936
• Sterimol/B3: 6.35652
• Sterimol/B4: 8.53381
• Sterimol/L: 17.3408

Surface and Volume Properties

• Accessible surface: 701.302
• Positive charged surface: 415.149
• Negative charged surface: 286.153
• Volume: 392.75
• Hydrophobic surface: 399.15
• Hydrophilic surface: 302.152

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0