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CHEMDIV-ZINC04884445

 MMsINC code: MMs00960899
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C19H20N2O5S/c1-3-18(22)21-11-10-13-12-14(8-9-17(13)21)27(24,25)20-16-7-5-4-6-15(16)19(23)26-2/h4-9,12,20H,3,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.91755  SlogP: 2.57307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175074  Sterimol/B1: 4.01628  Sterimol/B2: 4.36762  Sterimol/B3: 6.09315
  Sterimol/B4: 6.95158  Sterimol/L: 15.3333 
 
 Surface and Volume Properties
  Accessible surface: 622.027  Positive charged surface: 403.147  Negative charged surface: 218.88  Volume: 345.125
  Hydrophobic surface: 474.477  Hydrophilic surface: 147.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.