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ENAMINE-ZINC03335066

 MMsINC code: MMs01379281
Type: Neutral
Formula: C21H18N4O7S
SMILES:   S(Oc1ccc(cc1OC)\C=N\NC(=O)c1cccnc1)(=O)(=O)c1cc([N+](=O)[O-]
)c(cc1)C
InChI:   InChI=1/C21H18N4O7S/c1-14-5-7-17(11-18(14)25(27)28)33(29,30)32-19-8-6-15(10-20(19)31-2)12-23-24-21(26)16-4-3-9-22-13-16/h3-13H,1-2H3,(H,24,26)/b23-12+

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Potential Energy
Epot(MMFF94)=159.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.462 g/mol  logS: -5.37842  SlogP: 2.83842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435709  Sterimol/B1: 2.32867  Sterimol/B2: 3.54343  Sterimol/B3: 4.8797
  Sterimol/B4: 8.22676  Sterimol/L: 20.1036 
 
 Surface and Volume Properties
  Accessible surface: 687.373  Positive charged surface: 385.663  Negative charged surface: 301.71  Volume: 395.25
  Hydrophobic surface: 457.208  Hydrophilic surface: 230.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.