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PUBCHEM-ZINC03460610

 MMsINC code: MMs03014478
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(n(c1C)-c1ccccc1)C
InChI:   InChI=1/C20H20N2O3S/c1-14-11-18(15(2)22(14)16-7-4-3-5-8-16)20(24)25-13-19(23)21-12-17-9-6-10-26-17/h3-11H,12-13H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.30162  SlogP: 3.89524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257235  Sterimol/B1: 2.17755  Sterimol/B2: 3.40156  Sterimol/B3: 3.79768
  Sterimol/B4: 6.90015  Sterimol/L: 21.8928 
 
 Surface and Volume Properties
  Accessible surface: 665.783  Positive charged surface: 372.194  Negative charged surface: 293.59  Volume: 350.625
  Hydrophobic surface: 568.118  Hydrophilic surface: 97.665
 
 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.