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ENAMINE-ZINC06053294

 MMsINC code: MMs01652161
Type: Neutral
Formula: C15H13N3O5S
SMILES:   s1cccc1/C(=N/NC(=O)c1cc([N+](=O)[O-])ccc1)/CCC(O)=O
InChI:   InChI=1/C15H13N3O5S/c19-14(20)7-6-12(13-5-2-8-24-13)16-17-15(21)10-3-1-4-11(9-10)18(22)23/h1-5,8-9H,6-7H2,(H,17,21)(H,19,20)/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.351 g/mol  logS: -4.19353  SlogP: 2.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247267  Sterimol/B1: 2.29362  Sterimol/B2: 3.48196  Sterimol/B3: 5.21325
  Sterimol/B4: 6.53116  Sterimol/L: 17.5113 
 
 Surface and Volume Properties
  Accessible surface: 564.967  Positive charged surface: 233.515  Negative charged surface: 331.452  Volume: 294.625
  Hydrophobic surface: 333.515  Hydrophilic surface: 231.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01652162
ENAMINE-ZINC06053294