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ENAMINE-ZINC04602203

 MMsINC code: MMs01550562
Type: Neutral
Formula: C19H22FN3O2S
SMILES:   S(C(C(=O)NCCC=1CCCCC=1)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C19H22FN3O2S/c1-13(17(24)21-12-11-14-5-3-2-4-6-14)26-19-23-22-18(25-19)15-7-9-16(20)10-8-15/h5,7-10,13H,2-4,6,11-12H2,1H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=55.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -7.73716  SlogP: 4.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255088  Sterimol/B1: 2.20075  Sterimol/B2: 2.56619  Sterimol/B3: 4.27533
  Sterimol/B4: 5.44537  Sterimol/L: 23.1683 
 
 Surface and Volume Properties
  Accessible surface: 667.282  Positive charged surface: 395.896  Negative charged surface: 271.386  Volume: 350.125
  Hydrophobic surface: 499.268  Hydrophilic surface: 168.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.