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PUBCHEM-ZINC05513678

 MMsINC code: MMs03293489
Type: Neutral
Formula: C11H11N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)C=C1
InChI:   InChI=1/C11H11N3O5S/c15-11(13-9-5-6-20(18,19)7-9)12-8-1-3-10(4-2-8)14(16)17/h1-6,9H,7H2,(H2,12,13,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.291 g/mol  logS: -2.751  SlogP: 1.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383008  Sterimol/B1: 2.93772  Sterimol/B2: 3.37984  Sterimol/B3: 3.45672
  Sterimol/B4: 4.82998  Sterimol/L: 16.7703 
 
 Surface and Volume Properties
  Accessible surface: 485.221  Positive charged surface: 215.457  Negative charged surface: 269.764  Volume: 235.375
  Hydrophobic surface: 259.722  Hydrophilic surface: 225.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.