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CHEMBRIDGE-ZINC01109335

 MMsINC code: MMs00661255
Type: Neutral
Formula: C29H27N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChI:   InChI=1/C29H27N3O3S/c33-28(23-8-14-26(15-9-23)35-21-22-5-2-1-3-6-22)30-24-10-12-25(13-11-24)31-16-18-32(19-17-31)29(34)27-7-4-20-36-27/h1-15,20H,16-19,21H2,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.619 g/mol  logS: -6.89055  SlogP: 5.8082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287294  Sterimol/B1: 3.55816  Sterimol/B2: 4.7644  Sterimol/B3: 4.78696
  Sterimol/B4: 5.2033  Sterimol/L: 26.914 
 
 Surface and Volume Properties
  Accessible surface: 829.471  Positive charged surface: 472.024  Negative charged surface: 357.447  Volume: 472.75
  Hydrophobic surface: 735.393  Hydrophilic surface: 94.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.