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ENAMINE-ZINC06087534

 MMsINC code: MMs01655794
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CCCCC1)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c21-14-8-6-13(7-9-14)16-11-27-19-18(16)20(26)24(12-22-19)10-17(25)23-15-4-2-1-3-5-15/h6-9,11-12,15H,1-5,10H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=49.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.31182  SlogP: 4.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587501  Sterimol/B1: 3.55984  Sterimol/B2: 3.83423  Sterimol/B3: 5.10229
  Sterimol/B4: 6.41477  Sterimol/L: 16.9352 
 
 Surface and Volume Properties
  Accessible surface: 628.067  Positive charged surface: 381.61  Negative charged surface: 246.457  Volume: 348.875
  Hydrophobic surface: 537.247  Hydrophilic surface: 90.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.