NCID-ZINC01703638

MMsINC code: MMs02332663

• Type: Neutral
• Formula: C₁₉H₁₉N₇O₄S₂
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNc1ncnc2n(cnc12)Cc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C19H19N7O4S2/c20-31(27,28)15-5-1-13(2-6-15)9-22-18-17-19(24-11-23-18)26(12-25-17)10-14-3-7-16(8-4-14)32(21,29)30/h1-8,11-12H,9-10H2,(H2,20,27,28)(H2,21,29,30)(H,22,23,24)

Potential Energy
Epot(MMFF94)=29.9503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.538 g/mol
• logS: -5.46269
• SlogP: 1.3143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599713
• Sterimol/B1: 3.75043
• Sterimol/B2: 4.25011
• Sterimol/B3: 5.42665
• Sterimol/B4: 5.5151
• Sterimol/L: 22.3206

Surface and Volume Properties

• Accessible surface: 727.091
• Positive charged surface: 434.81
• Negative charged surface: 292.28
• Volume: 392.625
• Hydrophobic surface: 358.151
• Hydrophilic surface: 368.94

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0