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ENAMINE-ZINC03518673

 MMsINC code: MMs01487631
Type: Neutral
Formula: C17H13FN2O4S
SMILES:   S(=O)(=O)(\C(=C\c1cc([N+](=O)[O-])c(cc1)CC)\C#N)c1ccc(F)cc1
InChI:   InChI=1/C17H13FN2O4S/c1-2-13-4-3-12(10-17(13)20(21)22)9-16(11-19)25(23,24)15-7-5-14(18)6-8-15/h3-10H,2H2,1H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.365 g/mol  logS: -6.00311  SlogP: 3.63465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748507  Sterimol/B1: 2.56934  Sterimol/B2: 3.5464  Sterimol/B3: 4.82894
  Sterimol/B4: 5.8865  Sterimol/L: 16.0839 
 
 Surface and Volume Properties
  Accessible surface: 562.382  Positive charged surface: 234.697  Negative charged surface: 327.685  Volume: 302.125
  Hydrophobic surface: 374.757  Hydrophilic surface: 187.625
 
 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.