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ENAMINE-ZINC03325182

 MMsINC code: MMs01372662
Type: Neutral
Formula: C20H16FN3O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)Nc1cc([N+](=O)[O-])c
(F)cc1
InChI:   InChI=1/C20H16FN3O6S/c21-18-9-6-15(12-19(18)24(26)27)23-20(25)10-5-14-3-7-17(8-4-14)31(28,29)22-13-16-2-1-11-30-16/h1-12,22H,13H2,(H,23,25)/b10-5+

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Potential Energy
Epot(MMFF94)=65.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.427 g/mol  logS: -6.30335  SlogP: 3.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035311  Sterimol/B1: 2.33707  Sterimol/B2: 2.7436  Sterimol/B3: 5.53869
  Sterimol/B4: 7.8452  Sterimol/L: 21.7062 
 
 Surface and Volume Properties
  Accessible surface: 697.72  Positive charged surface: 294.656  Negative charged surface: 403.063  Volume: 368.875
  Hydrophobic surface: 472.985  Hydrophilic surface: 224.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.