NCID-ZINC05052590

MMsINC code: MMs02433996

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₇S
• SMILES: S(OCC1OC(n2c3N=CNC(=O)c3nc2)C2OC(OC12)(C)C)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C20H22N4O7S/c1-11-4-6-12(7-5-11)32(26,27)28-8-13-15-16(31-20(2,3)30-15)19(29-13)24-10-23-14-17(24)21-9-22-18(14)25/h4-7,9-10,13,15-16,19H,8H2,1-3H3,(H,21,22,25)/t13-,15-,16+,19-/m1/s1

Potential Energy
Epot(MMFF94)=120.695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.483 g/mol
• logS: -5.03036
• SlogP: 1.51322
• Reactive groups: 0

Topological Properties

• Globularity: 0.128036
• Sterimol/B1: 3.31297
• Sterimol/B2: 4.74581
• Sterimol/B3: 5.04323
• Sterimol/B4: 7.75079
• Sterimol/L: 15.4354

Surface and Volume Properties

• Accessible surface: 688.807
• Positive charged surface: 408.116
• Negative charged surface: 280.691
• Volume: 389.25
• Hydrophobic surface: 406.659
• Hydrophilic surface: 282.148

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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