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ENAMINE-ZINC06052094

 MMsINC code: MMs01651732
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H21N3O4S/c25-21(16-28-20-7-3-4-10-22-20)23-11-13-24(14-12-23)29(26,27)19-9-8-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.28958  SlogP: 2.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061253  Sterimol/B1: 2.69668  Sterimol/B2: 3.08137  Sterimol/B3: 5.54043
  Sterimol/B4: 7.75563  Sterimol/L: 19.4023 
 
 Surface and Volume Properties
  Accessible surface: 671.081  Positive charged surface: 402.552  Negative charged surface: 257.458  Volume: 370.25
  Hydrophobic surface: 562.681  Hydrophilic surface: 108.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.