NCID-ZINC01571107

MMsINC code: MMs02231306

• 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+

Potential Energy
Epot(MMFF94)=-33.785 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: 0.102337
• Sterimol/B1: 2.85
• Sterimol/B2: 3.91174
• Sterimol/B3: 4.33642
• Sterimol/B4: 5.68071
• Sterimol/L: 13.4192

Surface and Volume Properties

• Accessible surface: 528.226
• Positive charged surface: 328.656
• Negative charged surface: 199.569
• Volume: 264.125
• Hydrophobic surface: 72.5035
• Hydrophilic surface: 455.7225

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