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CHEMBLOCK-ZINC00111176

 MMsINC code: MMs00499424
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S(=O)(=O)(NCCN1CCNC1=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N4O5S/c16-11-12-5-7-14(11)8-6-13-21(19,20)10-4-2-1-3-9(10)15(17)18/h1-4,13H,5-8H2,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -2.06973  SlogP: -0.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168408  Sterimol/B1: 2.35635  Sterimol/B2: 4.12258  Sterimol/B3: 4.70748
  Sterimol/B4: 6.5777  Sterimol/L: 13.2724 
 
 Surface and Volume Properties
  Accessible surface: 502.695  Positive charged surface: 292.293  Negative charged surface: 210.401  Volume: 253.125
  Hydrophobic surface: 295.465  Hydrophilic surface: 207.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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
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Ions/Tautomers related molecules: no related molecules available.