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ENAMINE-ZINC07191920

 MMsINC code: MMs01724405
Type: Neutral
Formula: C20H17FN4O3S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)NC1CC1)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C20H17FN4O3S/c21-15-7-3-1-5-13(15)19-24-25-20(28-19)29-11-17(26)23-16-8-4-2-6-14(16)18(27)22-12-9-10-12/h1-8,12H,9-11H2,(H,22,27)(H,23,26)

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Potential Energy
Epot(MMFF94)=93.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -7.96497  SlogP: 3.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108569  Sterimol/B1: 2.4171  Sterimol/B2: 3.306  Sterimol/B3: 5.94559
  Sterimol/B4: 6.08996  Sterimol/L: 20.9629 
 
 Surface and Volume Properties
  Accessible surface: 693.215  Positive charged surface: 373.635  Negative charged surface: 319.58  Volume: 364.75
  Hydrophobic surface: 481.192  Hydrophilic surface: 212.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.