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ENAMINE-ZINC03217416

 MMsINC code: MMs01311078
Type: Neutral
Formula: C29H30ClN3O5S
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccc(S(=O)(=O)N(C
C)CC)cc2)c1C
InChI:   InChI=1/C29H30ClN3O5S/c1-5-32(6-2)39(36,37)24-14-11-22(12-15-24)31-28(34)18-25-19(3)33(27-16-13-23(38-4)17-26(25)27)29(35)20-7-9-21(30)10-8-20/h7-17H,5-6,18H2,1-4H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.094 g/mol  logS: -7.4215  SlogP: 5.51189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573634  Sterimol/B1: 2.23253  Sterimol/B2: 4.06537  Sterimol/B3: 6.27421
  Sterimol/B4: 8.68014  Sterimol/L: 23.535 
 
 Surface and Volume Properties
  Accessible surface: 867.31  Positive charged surface: 491.061  Negative charged surface: 373.655  Volume: 518.75
  Hydrophobic surface: 701.255  Hydrophilic surface: 166.055
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.