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ENAMINE-ZINC02620015

 MMsINC code: MMs01254736
Type: Neutral
Formula: C22H16FN3O4S
SMILES:   s1cc(c2c1ncnc2OCC(=O)Nc1cc2OCCOc2cc1)-c1ccc(F)cc1
InChI:   InChI=1/C22H16FN3O4S/c23-14-3-1-13(2-4-14)16-11-31-22-20(16)21(24-12-25-22)30-10-19(27)26-15-5-6-17-18(9-15)29-8-7-28-17/h1-6,9,11-12H,7-8,10H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.451 g/mol  logS: -7.8817  SlogP: 4.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372533  Sterimol/B1: 2.64102  Sterimol/B2: 3.00241  Sterimol/B3: 4.07181
  Sterimol/B4: 8.3581  Sterimol/L: 18.1648 
 
 Surface and Volume Properties
  Accessible surface: 645.674  Positive charged surface: 404.465  Negative charged surface: 236.085  Volume: 372.5
  Hydrophobic surface: 526.41  Hydrophilic surface: 119.264
 
 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.