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PUBCHEM-ZINC03647030

 MMsINC code: MMs03033118
Type: Neutral
Formula: C27H26N2O3S
SMILES:   s1c2c(N(CC(NC2=O)Cc2ccccc2)Cc2cc(OC)ccc2)c2cc(OC)ccc12
InChI:   InChI=1/C27H26N2O3S/c1-31-21-10-6-9-19(14-21)16-29-17-20(13-18-7-4-3-5-8-18)28-27(30)26-25(29)23-15-22(32-2)11-12-24(23)33-26/h3-12,14-15,20H,13,16-17H2,1-2H3,(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.582 g/mol  logS: -6.95864  SlogP: 5.54617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104547  Sterimol/B1: 1.969  Sterimol/B2: 3.11294  Sterimol/B3: 5.56477
  Sterimol/B4: 12.0795  Sterimol/L: 17.9549 
 
 Surface and Volume Properties
  Accessible surface: 725.098  Positive charged surface: 451.158  Negative charged surface: 270.261  Volume: 433.125
  Hydrophobic surface: 655.339  Hydrophilic surface: 69.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.