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ENAMINE-ZINC06078356

 MMsINC code: MMs01652739
Type: Neutral
Formula: C18H18FN3O2S
SMILES:   S(CCOc1ccccc1F)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18FN3O2S/c1-22-17(13-7-9-14(23-2)10-8-13)20-21-18(22)25-12-11-24-16-6-4-3-5-15(16)19/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -6.37627  SlogP: 4.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573517  Sterimol/B1: 2.05478  Sterimol/B2: 2.20239  Sterimol/B3: 2.91636
  Sterimol/B4: 6.11146  Sterimol/L: 22.501 
 
 Surface and Volume Properties
  Accessible surface: 624.856  Positive charged surface: 389.499  Negative charged surface: 235.357  Volume: 329.625
  Hydrophobic surface: 538.499  Hydrophilic surface: 86.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.