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ENAMINE-ZINC03367388

 MMsINC code: MMs01399438
Type: Neutral
Formula: C24H21ClN2O5S2
SMILES:   Clc1ccc(Sc2ccccc2NC(=O)COC(=O)CNS(=O)(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C24H21ClN2O5S2/c25-19-10-12-20(13-11-19)33-22-9-5-4-8-21(22)27-23(28)17-32-24(29)16-26-34(30,31)15-14-18-6-2-1-3-7-18/h1-15,26H,16-17H2,(H,27,28)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.026 g/mol  logS: -7.42362  SlogP: 4.5632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580149  Sterimol/B1: 2.40078  Sterimol/B2: 4.49617  Sterimol/B3: 5.10305
  Sterimol/B4: 8.38239  Sterimol/L: 24.7061 
 
 Surface and Volume Properties
  Accessible surface: 834.295  Positive charged surface: 398.918  Negative charged surface: 435.377  Volume: 447.625
  Hydrophobic surface: 632.292  Hydrophilic surface: 202.003
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.