NCID-ZINC05024058

MMsINC code: MMs02429528

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₉S
• SMILES: S=C(N\N=C(\C)/C1(O)CC(OC2OC(C)C(O)C(N)C2)c2c(C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O)N
• InChI: InChI=1/C28H32N4O9S/c1-10-22(33)14(29)7-17(40-10)41-16-9-28(38,11(2)31-32-27(30)42)8-13-19(16)26(37)21-20(24(13)35)23(34)12-5-4-6-15(39-3)18(12)25(21)36/h4-6,10,14,16-17,22,33,35,37-38H,7-9,29H2,1-3H3,(H3,30,32,42)/b31-11+/t10-,14+,16-,17-,22-,28-/m0/s1

Potential Energy
Epot(MMFF94)=176.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.649 g/mol
• logS: -5.21947
• SlogP: 0.74447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861235
• Sterimol/B1: 2.75072
• Sterimol/B2: 3.73289
• Sterimol/B3: 6.02628
• Sterimol/B4: 10.6211
• Sterimol/L: 20.0006

Surface and Volume Properties

• Accessible surface: 851.647
• Positive charged surface: 576.08
• Negative charged surface: 275.567
• Volume: 520.875
• Hydrophobic surface: 440.03
• Hydrophilic surface: 411.617

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0