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ENAMINE-ZINC03291554

 MMsINC code: MMs01353573
Type: Neutral
Formula: C29H24FN3O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1F)C(Oc1cc2OC=C(C(=O)c2cc1)c1cn(nc
1)-c1ccccc1)=O
InChI:   InChI=1/C29H24FN3O6S/c1-3-32(4-2)40(36,37)27-14-19(10-13-25(27)30)29(35)39-22-11-12-23-26(15-22)38-18-24(28(23)34)20-16-31-33(17-20)21-8-6-5-7-9-21/h5-18H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=119.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.59 g/mol  logS: -7.39021  SlogP: 4.8773  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0321522  Sterimol/B1: 4.06392  Sterimol/B2: 4.07583  Sterimol/B3: 4.72769
  Sterimol/B4: 5.86998  Sterimol/L: 27.3579 
 
 Surface and Volume Properties
  Accessible surface: 851.279  Positive charged surface: 453.068  Negative charged surface: 398.21  Volume: 494.25
  Hydrophobic surface: 662.851  Hydrophilic surface: 188.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.