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ENAMINE-ZINC03337145

 MMsINC code: MMs01380612
Type: Neutral
Formula: C18H16F2N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(OC(F)F)cc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C18H16F2N4O2S/c1-2-25-14-9-5-13(6-10-14)16-22-23-18(27)24(16)21-11-12-3-7-15(8-4-12)26-17(19)20/h3-11,17H,2H2,1H3,(H,23,27)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.414 g/mol  logS: -6.70175  SlogP: 4.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885087  Sterimol/B1: 2.41701  Sterimol/B2: 3.17487  Sterimol/B3: 4.35313
  Sterimol/B4: 11.4298  Sterimol/L: 14.668 
 
 Surface and Volume Properties
  Accessible surface: 643.922  Positive charged surface: 333.23  Negative charged surface: 310.692  Volume: 341.125
  Hydrophobic surface: 414.875  Hydrophilic surface: 229.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.