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NCID-ZINC01669794

 MMsINC code: MMs02305857
Type: Neutral
Formula: C17H12N2O6S
SMILES:   S(O)(=O)(=O)c1cc2c(cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChI:   InChI=1/C17H12N2O6S/c20-17(11-2-6-15(7-3-11)19(21)22)18-14-5-1-13-10-16(26(23,24)25)8-4-12(13)9-14/h1-10H,(H,18,20)(H,23,24,25)

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Potential Energy
Epot(MMFF94)=93.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.357 g/mol  logS: -6.07305  SlogP: 2.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144817  Sterimol/B1: 2.19539  Sterimol/B2: 2.63067  Sterimol/B3: 3.61814
  Sterimol/B4: 5.73403  Sterimol/L: 19.6558 
 
 Surface and Volume Properties
  Accessible surface: 578.194  Positive charged surface: 228.291  Negative charged surface: 338.767  Volume: 301.875
  Hydrophobic surface: 339.128  Hydrophilic surface: 239.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02305858
NCID-ZINC01669794