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PUBCHEM-ZINC00610621

 MMsINC code: MMs02712418
Type: Neutral
Formula: C13H7N3O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C13H7N3O5S/c17-7-8-3-4-11(9(6-8)16(18)19)22-13-15-14-12(21-13)10-2-1-5-20-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.281 g/mol  logS: -7.1627  SlogP: 3.2015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081335  Sterimol/B1: 2.67354  Sterimol/B2: 3.44163  Sterimol/B3: 5.41661
  Sterimol/B4: 5.43748  Sterimol/L: 16.3134 
 
 Surface and Volume Properties
  Accessible surface: 506.778  Positive charged surface: 204.344  Negative charged surface: 302.434  Volume: 252.875
  Hydrophobic surface: 304.792  Hydrophilic surface: 201.986
 
 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.