PUBCHEM-ZINC01532839

MMsINC code: MMs02813751

• Type: Neutral
• Formula: C₁₂H₁₈N₄O₄PS+
• SMILES: s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOP(O)(O)=O
• InChI: InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

Potential Energy
Epot(MMFF94)=-25.7586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.34 g/mol
• logS: -0.9057
• SlogP: -0.07909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662352
• Sterimol/B1: 2.81746
• Sterimol/B2: 3.49409
• Sterimol/B3: 4.66787
• Sterimol/B4: 5.56228
• Sterimol/L: 17.7202

Surface and Volume Properties

• Accessible surface: 563.837
• Positive charged surface: 352.378
• Negative charged surface: 211.459
• Volume: 291.125
• Hydrophobic surface: 295.733
• Hydrophilic surface: 268.104

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1