NCID-ZINC01561078

MMsINC code: MMs02223312

• Type: Neutral
• Formula: C₁₉H₂₁N₇O₅S
• SMILES: S1C=C(Nc2c1nc(nc2N)N)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H21N7O5S/c20-15-14-17(26-19(21)25-15)32-8-11(23-14)7-22-10-3-1-9(2-4-10)16(29)24-12(18(30)31)5-6-13(27)28/h1-4,8,12,22-23H,5-7H2,(H,24,29)(H,27,28)(H,30,31)(H4,20,21,25,26)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=64.0347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.487 g/mol
• logS: -3.47517
• SlogP: 1.1599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0340721
• Sterimol/B1: 2.26783
• Sterimol/B2: 3.4786
• Sterimol/B3: 5.31061
• Sterimol/B4: 7.16155
• Sterimol/L: 21.6443

Surface and Volume Properties

• Accessible surface: 734.705
• Positive charged surface: 438.107
• Negative charged surface: 296.598
• Volume: 392.75
• Hydrophobic surface: 263.54
• Hydrophilic surface: 471.165

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0