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CHEMBLOCK-ZINC00059363

 MMsINC code: MMs00491550
Type: Neutral
Formula: C10H12N2O6S
SMILES:   S(=O)(=O)(N(CC(OC)=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N2O6S/c1-11(7-10(13)18-2)19(16,17)9-5-3-8(4-6-9)12(14)15/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.28 g/mol  logS: -2.49684  SlogP: 0.3883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598192  Sterimol/B1: 2.24263  Sterimol/B2: 2.55784  Sterimol/B3: 4.41972
  Sterimol/B4: 6.24052  Sterimol/L: 15.5377 
 
 Surface and Volume Properties
  Accessible surface: 476.116  Positive charged surface: 263.512  Negative charged surface: 212.605  Volume: 234
  Hydrophobic surface: 302.311  Hydrophilic surface: 173.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.