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NCID-ZINC01598289

 MMsINC code: MMs02251878
Type: Neutral
Formula: C11H14N2O5S
SMILES:   S(=O)(=O)(\N=C(/OC(C)C)\C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O5S/c1-8(2)18-9(3)12-19(16,17)11-6-4-10(5-7-11)13(14)15/h4-8H,1-3H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.308 g/mol  logS: -3.59244  SlogP: 2.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13269  Sterimol/B1: 2.41893  Sterimol/B2: 2.67884  Sterimol/B3: 4.87511
  Sterimol/B4: 6.39645  Sterimol/L: 14.1101 
 
 Surface and Volume Properties
  Accessible surface: 500.371  Positive charged surface: 242.932  Negative charged surface: 257.439  Volume: 243.875
  Hydrophobic surface: 316.186  Hydrophilic surface: 184.185
 
 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.