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ENAMINE-ZINC03341590

 MMsINC code: MMs01383425
Type: Neutral
Formula: C21H19ClFN3O5S
SMILES:   Clc1cc(S(=O)(=O)NCc2ccc(cc2)C(=O)NNC(=O)c2cc(oc2C)C)ccc1F
InChI:   InChI=1/C21H19ClFN3O5S/c1-12-9-17(13(2)31-12)21(28)26-25-20(27)15-5-3-14(4-6-15)11-24-32(29,30)16-7-8-19(23)18(22)10-16/h3-10,24H,11H2,1-2H3,(H,25,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=63.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.916 g/mol  logS: -6.44398  SlogP: 3.50864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219667  Sterimol/B1: 2.33983  Sterimol/B2: 4.36185  Sterimol/B3: 5.19957
  Sterimol/B4: 6.63714  Sterimol/L: 23.1532 
 
 Surface and Volume Properties
  Accessible surface: 748.584  Positive charged surface: 337.131  Negative charged surface: 411.453  Volume: 402.75
  Hydrophobic surface: 565.082  Hydrophilic surface: 183.502
 
 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: no related molecules available.