PUBCHEM-ZINC03647288

MMsINC code: MMs03033138

• Type: Neutral
• Formula: C₁₇H₂₁N₄O₈PS
• SMILES: S=P(OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)(O)O
• InChI: InChI=1/C17H21N4O8PS/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-29-30(27,28)31/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,31)/t11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=49.6702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.415 g/mol
• logS: -4.12345
• SlogP: -0.84736
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481924
• Sterimol/B1: 2.50102
• Sterimol/B2: 2.91478
• Sterimol/B3: 3.97648
• Sterimol/B4: 10.7509
• Sterimol/L: 17.5337

Surface and Volume Properties

• Accessible surface: 682.304
• Positive charged surface: 372.078
• Negative charged surface: 310.225
• Volume: 383.5
• Hydrophobic surface: 264.868
• Hydrophilic surface: 417.436

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0