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PUBCHEM-ZINC04509440

 MMsINC code: MMs03126879
Type: Neutral
Formula: C25H25NO2S
SMILES:   S1CCN(C(=O)c2ccc(cc2)CC)C1c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H25NO2S/c1-2-19-11-13-21(14-12-19)24(27)26-15-16-29-25(26)22-9-6-10-23(17-22)28-18-20-7-4-3-5-8-20/h3-14,17,25H,2,15-16,18H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -7.02179  SlogP: 6.07767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463748  Sterimol/B1: 3.25321  Sterimol/B2: 3.53294  Sterimol/B3: 4.93082
  Sterimol/B4: 6.77516  Sterimol/L: 22.2959 
 
 Surface and Volume Properties
  Accessible surface: 712.168  Positive charged surface: 423.284  Negative charged surface: 288.884  Volume: 401
  Hydrophobic surface: 613.776  Hydrophilic surface: 98.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.