PUBCHEM-ZINC03871892

MMsINC code: MMs03080794

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₁₀S₂
• SMILES: s1cc(nc1N)/C(=N\OCC(O)=O)/C(=O)NC1C(N(S(O)(=O)=O)C1=O)COC(=O)N
• InChI: InChI=1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=9.17078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.408 g/mol
• logS: -2.13419
• SlogP: -3.4414
• Reactive groups: 0

Topological Properties

• Globularity: 0.126189
• Sterimol/B1: 3.42616
• Sterimol/B2: 3.64057
• Sterimol/B3: 5.55704
• Sterimol/B4: 8.53268
• Sterimol/L: 16.5334

Surface and Volume Properties

• Accessible surface: 653.826
• Positive charged surface: 330.184
• Negative charged surface: 291.07
• Volume: 340.5
• Hydrophobic surface: 190.067
• Hydrophilic surface: 463.759

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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