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ENAMINE-ZINC06648259

 MMsINC code: MMs01689923
Type: Neutral
Formula: C19H19FN4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCCCC1C(=O)N)C)-c1ccc(F)cc1
InChI:   InChI=1/C19H19FN4O2S/c1-11-14-10-16(18(26)23-9-3-2-4-15(23)17(21)25)27-19(14)24(22-11)13-7-5-12(20)6-8-13/h5-8,10,15H,2-4,9H2,1H3,(H2,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.63786  SlogP: 3.01452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474454  Sterimol/B1: 1.99002  Sterimol/B2: 2.92581  Sterimol/B3: 4.56879
  Sterimol/B4: 9.57062  Sterimol/L: 15.9811 
 
 Surface and Volume Properties
  Accessible surface: 612.752  Positive charged surface: 359.177  Negative charged surface: 248.106  Volume: 341.875
  Hydrophobic surface: 491.182  Hydrophilic surface: 121.57
 
 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.