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ENAMINE-ZINC04838606

 MMsINC code: MMs01556522
Type: Neutral
Formula: C19H19FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NCCc1ccc(F)cc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H19FN4O2S2/c1-26-16-8-6-15(7-9-16)22-18-23-24-19(28-18)27-12-17(25)21-11-10-13-2-4-14(20)5-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=78.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.91385  SlogP: 3.88037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176902  Sterimol/B1: 2.4346  Sterimol/B2: 3.326  Sterimol/B3: 3.92611
  Sterimol/B4: 7.74819  Sterimol/L: 24.5044 
 
 Surface and Volume Properties
  Accessible surface: 711.669  Positive charged surface: 402.762  Negative charged surface: 308.906  Volume: 369.625
  Hydrophobic surface: 549.241  Hydrophilic surface: 162.428
 
 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.