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ENAMINE-ZINC02163006

 MMsINC code: MMs01248261
Type: Neutral
Formula: C30H24N2O3S2
SMILES:   S(Cc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c3c(ccc2)cccc3)cc1)c1cc
ccc1
InChI:   InChI=1/C30H24N2O3S2/c33-30(24-15-13-22(14-16-24)21-36-26-9-2-1-3-10-26)31-25-17-19-27(20-18-25)37(34,35)32-29-12-6-8-23-7-4-5-11-28(23)29/h1-20,32H,21H2,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.665 g/mol  logS: -9.68389  SlogP: 7.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508913  Sterimol/B1: 4.56547  Sterimol/B2: 4.75012  Sterimol/B3: 5.19016
  Sterimol/B4: 6.79758  Sterimol/L: 23.1681 
 
 Surface and Volume Properties
  Accessible surface: 836.089  Positive charged surface: 411.523  Negative charged surface: 415.323  Volume: 482.625
  Hydrophobic surface: 687.217  Hydrophilic surface: 148.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.