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ENAMINE-ZINC03427047

 MMsINC code: MMs01435231
Type: Neutral
Formula: C21H21N3O6S
SMILES:   S(=O)(=O)(N(Cc1occc1)CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(OC)cc1
InChI:   InChI=1/C21H21N3O6S/c1-29-17-8-10-19(11-9-17)31(27,28)24(13-18-3-2-12-30-18)14-20(25)23-16-6-4-15(5-7-16)21(22)26/h2-12H,13-14H2,1H3,(H2,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.48 g/mol  logS: -5.11684  SlogP: 2.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795731  Sterimol/B1: 2.19838  Sterimol/B2: 2.41382  Sterimol/B3: 5.41278
  Sterimol/B4: 11.3541  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 672.192  Positive charged surface: 386.977  Negative charged surface: 285.215  Volume: 393.25
  Hydrophobic surface: 460.924  Hydrophilic surface: 211.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.