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NCID-ZINC04522567

 MMsINC code: MMs02389252
Type: Neutral
Formula: C29H26N2O3S
SMILES:   S(=O)(=O)(c1ccc(NC/C(=C(\C)/c2ccccc2)/C(=O)c2ccccc2)cc1)c1cc
c(N)cc1
InChI:   InChI=1/C29H26N2O3S/c1-21(22-8-4-2-5-9-22)28(29(32)23-10-6-3-7-11-23)20-31-25-14-18-27(19-15-25)35(33,34)26-16-12-24(30)13-17-26/h2-19,31H,20,30H2,1H3/b28-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.604 g/mol  logS: -7.57973  SlogP: 5.8701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986054  Sterimol/B1: 2.82555  Sterimol/B2: 5.68885  Sterimol/B3: 6.53715
  Sterimol/B4: 7.9219  Sterimol/L: 17.7617 
 
 Surface and Volume Properties
  Accessible surface: 782.507  Positive charged surface: 416.017  Negative charged surface: 366.491  Volume: 462.375
  Hydrophobic surface: 630.287  Hydrophilic surface: 152.22
 
 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: 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.