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AURORAFEINCHEMIE-ZINC04081141

 MMsINC code: MMs00466901
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H22N2O4S/c1-26-16-9-8-14-17(18(16)27-2)20(25)23-15(12-28-21(14)23)19(24)22-11-10-13-6-4-3-5-7-13/h3-9,15,21H,10-12H2,1-2H3,(H,22,24)/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.67157  SlogP: 2.72797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541647  Sterimol/B1: 2.90033  Sterimol/B2: 4.33953  Sterimol/B3: 5.1151
  Sterimol/B4: 6.49164  Sterimol/L: 19.8297 
 
 Surface and Volume Properties
  Accessible surface: 673.638  Positive charged surface: 464.279  Negative charged surface: 209.359  Volume: 370
  Hydrophobic surface: 559.97  Hydrophilic surface: 113.668
 
 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.