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NCID-ZINC01849858

MMsINC code: MMs02371520

Type: Neutral
Formula: C18H16N2O5S
SMILES:   S(Oc1cc2n(cc(c2cc1)\C=C\[N+](=O)[O-])C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O5S/c1-13-3-6-16(7-4-13)26(23,24)25-15-5-8-17-14(9-10-20(21)22)12-19(2)18(17)11-15/h3-12H,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -5.14688  SlogP: 3.86102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651845  Sterimol/B1: 2.23776  Sterimol/B2: 2.6058  Sterimol/B3: 4.32163
  Sterimol/B4: 8.14408  Sterimol/L: 16.667 
 
 Surface and Volume Properties
  Accessible surface: 579.937  Positive charged surface: 275.983  Negative charged surface: 299.209  Volume: 323.75
  Hydrophobic surface: 405.299  Hydrophilic surface: 174.638
 
 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.