NCID-ZINC04533615

MMsINC code: MMs02390155

• Type: Neutral
• Formula: C₉H₁₃N₂O₈PS
• SMILES: S=C1NC(=O)N(C=C1)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6+,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=-21.9667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.249 g/mol
• logS: -0.91251
• SlogP: -2.6615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795429
• Sterimol/B1: 2.74888
• Sterimol/B2: 2.85055
• Sterimol/B3: 3.9734
• Sterimol/B4: 6.78529
• Sterimol/L: 15.4338

Surface and Volume Properties

• Accessible surface: 512.446
• Positive charged surface: 276.901
• Negative charged surface: 235.546
• Volume: 253.5
• Hydrophobic surface: 151.626
• Hydrophilic surface: 360.82

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1