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PUBCHEM-ZINC05377316

 MMsINC code: MMs03250744
Type: Neutral
Formula: C17H17N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC=C)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C17H17N3O5S/c1-2-11-18-17(21)13-19(14-7-6-8-15(12-14)20(22)23)26(24,25)16-9-4-3-5-10-16/h2-10,12H,1,11,13H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -4.58133  SlogP: 2.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200172  Sterimol/B1: 2.21728  Sterimol/B2: 2.93114  Sterimol/B3: 6.03202
  Sterimol/B4: 9.81636  Sterimol/L: 14.3547 
 
 Surface and Volume Properties
  Accessible surface: 591.545  Positive charged surface: 287.304  Negative charged surface: 304.241  Volume: 327.75
  Hydrophobic surface: 363.779  Hydrophilic surface: 227.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.