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ENAMINE-ZINC07238852

 MMsINC code: MMs01724491
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S1\C(=C\c2cccnc2)\C(=O)N(CCNC(=O)CCc2ccccc2OC)C1=O
InChI:   InChI=1/C21H21N3O4S/c1-28-17-7-3-2-6-16(17)8-9-19(25)23-11-12-24-20(26)18(29-21(24)27)13-15-5-4-10-22-14-15/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,23,25)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -3.66077  SlogP: 2.87547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269063  Sterimol/B1: 2.3332  Sterimol/B2: 3.16035  Sterimol/B3: 3.86299
  Sterimol/B4: 7.76691  Sterimol/L: 22.8963 
 
 Surface and Volume Properties
  Accessible surface: 704.443  Positive charged surface: 458.303  Negative charged surface: 246.14  Volume: 378.875
  Hydrophobic surface: 532.055  Hydrophilic surface: 172.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.