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ENAMINE-ZINC02656483

 MMsINC code: MMs01279301
Type: Neutral
Formula: C25H20ClNO7S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1C(OCC1=CC(Oc2c1ccc(O)c2)=O
)=O
InChI:   InChI=1/C25H20ClNO7S/c1-2-27(17-6-4-3-5-7-17)35(31,32)19-9-11-22(26)21(14-19)25(30)33-15-16-12-24(29)34-23-13-18(28)8-10-20(16)23/h3-14,28H,2,15H2,1H3

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Potential Energy
Epot(MMFF94)=117.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.954 g/mol  logS: -7.39363  SlogP: 4.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382598  Sterimol/B1: 2.23787  Sterimol/B2: 3.54451  Sterimol/B3: 5.56318
  Sterimol/B4: 8.42097  Sterimol/L: 21.0225 
 
 Surface and Volume Properties
  Accessible surface: 736.842  Positive charged surface: 358.197  Negative charged surface: 378.645  Volume: 436.25
  Hydrophobic surface: 517.727  Hydrophilic surface: 219.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.