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ENAMINE-ZINC06830968

 MMsINC code: MMs01700846
Type: Neutral
Formula: C20H24FN3O2S2
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChI:   InChI=1/C20H24FN3O2S2/c1-14-4-3-5-15(2)24(14)28(25,26)19-12-10-18(11-13-19)23-20(27)22-17-8-6-16(21)7-9-17/h6-15H,3-5H2,1-2H3,(H2,22,23,27)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -6.0858  SlogP: 4.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505909  Sterimol/B1: 2.49713  Sterimol/B2: 3.06126  Sterimol/B3: 5.21225
  Sterimol/B4: 6.3762  Sterimol/L: 19.7437 
 
 Surface and Volume Properties
  Accessible surface: 641.349  Positive charged surface: 361.953  Negative charged surface: 279.396  Volume: 376.375
  Hydrophobic surface: 478.69  Hydrophilic surface: 162.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.