NCID-ZINC01579955

MMsINC code: MMs02237656

• Type: Neutral
• Formula: C₂₀H₂₀N₆O₅S
• SMILES: S(Cc1nc2c(nc(nc2N)N)cc1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H20N6O5S/c21-17-16-13(25-20(22)26-17)6-3-11(23-16)9-32-12-4-1-10(2-5-12)18(29)24-14(19(30)31)7-8-15(27)28/h1-6,14H,7-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=64.8938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.483 g/mol
• logS: -4.36356
• SlogP: 1.7957
• Reactive groups: 0

Topological Properties

• Globularity: 0.040039
• Sterimol/B1: 2.15395
• Sterimol/B2: 2.23154
• Sterimol/B3: 5.51912
• Sterimol/B4: 8.6678
• Sterimol/L: 21.7313

Surface and Volume Properties

• Accessible surface: 742.188
• Positive charged surface: 450.496
• Negative charged surface: 291.692
• Volume: 393.875
• Hydrophobic surface: 285.761
• Hydrophilic surface: 456.427

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0