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KEYORGANICS-ZINC01388579

 MMsINC code: MMs02098039
Type: Neutral
Formula: C18H20FN3O2S
SMILES:   S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)CCC)c1ccc(F)cc1
InChI:   InChI=1/C18H20FN3O2S/c1-4-9-22-11-20-18-16(22)10-12(2)13(3)17(18)21-25(23,24)15-7-5-14(19)6-8-15/h5-8,10-11,21H,4,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -4.81878  SlogP: 4.26944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112923  Sterimol/B1: 2.6789  Sterimol/B2: 2.93846  Sterimol/B3: 4.83307
  Sterimol/B4: 8.74217  Sterimol/L: 14.1922 
 
 Surface and Volume Properties
  Accessible surface: 571.457  Positive charged surface: 331.8  Negative charged surface: 239.656  Volume: 324.5
  Hydrophobic surface: 479.099  Hydrophilic surface: 92.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.