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ENAMINE-ZINC03277325

 MMsINC code: MMs01345908
Type: Neutral
Formula: C22H23F2N3OS
SMILES:   S(Cc1cc(F)c(OC)cc1)c1nnc(n1C1CCCCC1)-c1ccccc1F
InChI:   InChI=1/C22H23F2N3OS/c1-28-20-12-11-15(13-19(20)24)14-29-22-26-25-21(17-9-5-6-10-18(17)23)27(22)16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -8.06557  SlogP: 6.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736487  Sterimol/B1: 3.09208  Sterimol/B2: 5.00045  Sterimol/B3: 5.09258
  Sterimol/B4: 5.94906  Sterimol/L: 20.0903 
 
 Surface and Volume Properties
  Accessible surface: 671.221  Positive charged surface: 413.985  Negative charged surface: 257.237  Volume: 384.625
  Hydrophobic surface: 607.386  Hydrophilic surface: 63.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.