NCID-ZINC05734357

MMsINC code: MMs02492502

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₇PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1OP(O)(O)=O
• InChI: InChI=1/C10H13N4O7PS/c15-1-4-6(16)7(21-22(17,18)19)10(20-4)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=26.4167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.275 g/mol
• logS: -1.65559
• SlogP: -2.2338
• Reactive groups: 0

Topological Properties

• Globularity: 0.107369
• Sterimol/B1: 2.20861
• Sterimol/B2: 4.66759
• Sterimol/B3: 5.32177
• Sterimol/B4: 6.2611
• Sterimol/L: 13.955

Surface and Volume Properties

• Accessible surface: 514.084
• Positive charged surface: 286.678
• Negative charged surface: 227.406
• Volume: 272.875
• Hydrophobic surface: 158.144
• Hydrophilic surface: 355.94

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 1