PUBCHEM-ZINC03869653

MMsINC code: MMs03078746

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₆PS₂
• SMILES: SC1C(OC2NC=3NC(=NC(=O)C=3NC2C1=S)N)COP(O)(O)=O
• InChI: InChI=1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,5,9,12,23H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,5-,9+/m0/s1

Potential Energy
Epot(MMFF94)=12.9685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.357 g/mol
• logS: -3.04718
• SlogP: -3.4063
• Reactive groups: 1

Topological Properties

• Globularity: 0.124733
• Sterimol/B1: 4.01549
• Sterimol/B2: 4.18411
• Sterimol/B3: 5.89624
• Sterimol/B4: 6.07069
• Sterimol/L: 14.2011

Surface and Volume Properties

• Accessible surface: 557.021
• Positive charged surface: 296.464
• Negative charged surface: 260.556
• Volume: 290
• Hydrophobic surface: 89.3856
• Hydrophilic surface: 467.6354

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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