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PUBCHEM-ZINC06425256

 MMsINC code: MMs03724787
Type: Neutral
Formula: C19H20N2O2S
SMILES:   S(CN1C(Cc2c3c(ccc2)cccc3)=C(CC)C(=O)NC1=O)C
InChI:   InChI=1/C19H20N2O2S/c1-3-15-17(21(12-24-2)19(23)20-18(15)22)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11-12H2,1-2H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -5.54266  SlogP: 3.91867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209727  Sterimol/B1: 2.37188  Sterimol/B2: 3.7858  Sterimol/B3: 4.62207
  Sterimol/B4: 9.47351  Sterimol/L: 12.9603 
 
 Surface and Volume Properties
  Accessible surface: 512.758  Positive charged surface: 297.735  Negative charged surface: 208.372  Volume: 315.625
  Hydrophobic surface: 371.158  Hydrophilic surface: 141.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.