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PUBCHEM-ZINC03647181

 MMsINC code: MMs03033126
Type: Neutral
Formula: C23H24N2O2S
SMILES:   s1c2c(N(CCN(Cc3ccccc3)C2=O)CC(C)=C)c2cc(OC)ccc12
InChI:   InChI=1/C23H24N2O2S/c1-16(2)14-24-11-12-25(15-17-7-5-4-6-8-17)23(26)22-21(24)19-13-18(27-3)9-10-20(19)28-22/h4-10,13H,1,11-12,14-15H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.48608  SlogP: 5.2148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893938  Sterimol/B1: 2.36795  Sterimol/B2: 4.14832  Sterimol/B3: 4.25095
  Sterimol/B4: 9.23099  Sterimol/L: 17.2191 
 
 Surface and Volume Properties
  Accessible surface: 638.439  Positive charged surface: 396.503  Negative charged surface: 238.185  Volume: 381.125
  Hydrophobic surface: 552.481  Hydrophilic surface: 85.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.