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ENAMINE-ZINC03262471

 MMsINC code: MMs01337559
Type: Neutral
Formula: C23H21F2N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NNC(=O)c1c(F)cccc1F)C)c1ccc(cc1)
C
InChI:   InChI=1/C23H21F2N3O4S/c1-15-6-12-18(13-7-15)33(31,32)28(2)14-16-8-10-17(11-9-16)22(29)26-27-23(30)21-19(24)4-3-5-20(21)25/h3-13H,14H2,1-2H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.5 g/mol  logS: -6.32874  SlogP: 3.43512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332398  Sterimol/B1: 2.56914  Sterimol/B2: 3.43411  Sterimol/B3: 4.43478
  Sterimol/B4: 6.15281  Sterimol/L: 24.2951 
 
 Surface and Volume Properties
  Accessible surface: 739.836  Positive charged surface: 381.896  Negative charged surface: 357.94  Volume: 414
  Hydrophobic surface: 591.532  Hydrophilic surface: 148.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.