NCID-ZINC04804224

MMsINC code: MMs02408510

• Type: Neutral
• Formula: C₁₆H₁₇N₄O₇PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(Oc2ccccc2)(O)=O)C(O)C1O
• InChI: InChI=1/C16H17N4O7PS/c21-12-10(6-25-28(23,24)27-9-4-2-1-3-5-9)26-16(13(12)22)20-8-19-11-14(20)17-7-18-15(11)29/h1-5,7-8,10,12-13,16,21-22H,6H2,(H,23,24)(H,17,18,29)/t10-,12+,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=93.3309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.373 g/mol
• logS: -3.70285
• SlogP: -0.1471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495569
• Sterimol/B1: 3.4459
• Sterimol/B2: 3.66185
• Sterimol/B3: 5.04499
• Sterimol/B4: 6.38996
• Sterimol/L: 19.3669

Surface and Volume Properties

• Accessible surface: 672.115
• Positive charged surface: 391.197
• Negative charged surface: 280.918
• Volume: 354.5
• Hydrophobic surface: 350.35
• Hydrophilic surface: 321.765

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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