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ENAMINE-ZINC03384272

 MMsINC code: MMs01409196
Type: Neutral
Formula: C29H25N3O3S
SMILES:   S(=O)(=O)(N(Cc1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(OC)cc1)c1cccc
c1
InChI:   InChI=1/C29H25N3O3S/c1-35-27-19-17-26(18-20-27)32(36(33,34)28-15-9-4-10-16-28)22-24-21-31(25-13-7-3-8-14-25)30-29(24)23-11-5-2-6-12-23/h2-21H,22H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.603 g/mol  logS: -7.48967  SlogP: 6.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373858  Sterimol/B1: 2.15884  Sterimol/B2: 2.40438  Sterimol/B3: 8.65875
  Sterimol/B4: 12.5788  Sterimol/L: 17.3154 
 
 Surface and Volume Properties
  Accessible surface: 785.783  Positive charged surface: 417.69  Negative charged surface: 368.093  Volume: 468.875
  Hydrophobic surface: 712.429  Hydrophilic surface: 73.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.