NCID-ZINC01571109

MMsINC code: MMs02231307

• Type: Neutral
• Formula: C₈H₁₆N₆O₄S₂
• SMILES: S(SCC(NC(N)=N)C(O)=O)CC(NC(N)=N)C(O)=O
• InChI: InChI=1/C8H16N6O4S2/c9-7(10)13-3(5(15)16)1-19-20-2-4(6(17)18)14-8(11)12/h3-4H,1-2H2,(H,15,16)(H,17,18)(H4,9,10,13)(H4,11,12,14)/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=-39.3635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.386 g/mol
• logS: -2.31898
• SlogP: -1.75966
• Reactive groups: 1

Topological Properties

• Globularity: 0.0765531
• Sterimol/B1: 3.04691
• Sterimol/B2: 3.17996
• Sterimol/B3: 3.57533
• Sterimol/B4: 6.45896
• Sterimol/L: 13.5116

Surface and Volume Properties

• Accessible surface: 538.275
• Positive charged surface: 331.002
• Negative charged surface: 207.274
• Volume: 263.5
• Hydrophobic surface: 62.9
• Hydrophilic surface: 475.375

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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