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ENAMINE-ZINC06087539

 MMsINC code: MMs01655796
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CC(CCC1)C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c1-13-3-2-8-23(9-13)17(25)10-24-12-22-19-18(20(24)26)16(11-27-19)14-4-6-15(21)7-5-14/h4-7,11-13H,2-3,8-10H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.69061  SlogP: 3.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115087  Sterimol/B1: 2.45473  Sterimol/B2: 4.53433  Sterimol/B3: 5.9817
  Sterimol/B4: 7.22554  Sterimol/L: 15.0802 
 
 Surface and Volume Properties
  Accessible surface: 622.674  Positive charged surface: 372.84  Negative charged surface: 249.835  Volume: 351.125
  Hydrophobic surface: 522.091  Hydrophilic surface: 100.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.