LOPAC-ZINC03995901

MMsINC code: MMs02126158

• Type: Neutral
• Formula: C₁₈H₁₅N₄O₁₄PS₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2nc(C)c(O)c(C=O)c2COP(O)(O)=O)cc2c1cc([N+](=O)[O-])cc2S(O)(=O)=O
• InChI: InChI=1/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+

Potential Energy
Epot(MMFF94)=39.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.438 g/mol
• logS: -4.6152
• SlogP: 0.55242
• Reactive groups: 1

Topological Properties

• Globularity: 0.032177
• Sterimol/B1: 1.97631
• Sterimol/B2: 3.25253
• Sterimol/B3: 4.07353
• Sterimol/B4: 10.5684
• Sterimol/L: 19.0231

Surface and Volume Properties

• Accessible surface: 752.253
• Positive charged surface: 311.678
• Negative charged surface: 430.04
• Volume: 424.875
• Hydrophobic surface: 232.959
• Hydrophilic surface: 519.294

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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