NCID-ZINC05052591

MMsINC code: MMs02433997

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=124.913 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: 0.0894597
• Sterimol/B1: 2.73039
• Sterimol/B2: 4.51298
• Sterimol/B3: 5.92764
• Sterimol/B4: 6.22032
• Sterimol/L: 19.1903

Surface and Volume Properties

• Accessible surface: 695.652
• Positive charged surface: 410.22
• Negative charged surface: 285.432
• Volume: 388.5
• Hydrophobic surface: 412.762
• Hydrophilic surface: 282.89

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