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AURORAFEINCHEMIE-ZINC04082051

 MMsINC code: MMs00467163
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H20N2O4S/c1-25-16-8-7-12(9-17(16)26-2)10-21-18(23)15-11-27-20-14-6-4-3-5-13(14)19(24)22(15)20/h3-9,15,20H,10-11H2,1-2H3,(H,21,23)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.6101  SlogP: 2.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320059  Sterimol/B1: 2.19995  Sterimol/B2: 3.56679  Sterimol/B3: 3.99315
  Sterimol/B4: 7.41824  Sterimol/L: 19.9797 
 
 Surface and Volume Properties
  Accessible surface: 650.893  Positive charged surface: 431.785  Negative charged surface: 219.108  Volume: 353
  Hydrophobic surface: 510.487  Hydrophilic surface: 140.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.