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ENAMINE-ZINC02644511

 MMsINC code: MMs01271131
Type: Neutral
Formula: C16H13BrFN3O4S
SMILES:   Brc1cc(F)cc\2c1N=C(O)/C/2=N/NS(=O)(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C16H13BrFN3O4S/c1-2-25-10-3-5-11(6-4-10)26(23,24)21-20-15-12-7-9(18)8-13(17)14(12)19-16(15)22/h3-8,21H,2H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=115.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.265 g/mol  logS: -5.84337  SlogP: 3.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622937  Sterimol/B1: 2.52845  Sterimol/B2: 4.1058  Sterimol/B3: 5.51602
  Sterimol/B4: 6.52008  Sterimol/L: 17.9118 
 
 Surface and Volume Properties
  Accessible surface: 625.25  Positive charged surface: 286.972  Negative charged surface: 338.278  Volume: 328.75
  Hydrophobic surface: 434.516  Hydrophilic surface: 190.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.