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IFLAB-ZINC04570845

 MMsINC code: MMs02060872
Type: Neutral
Formula: C22H20N2O3S
SMILES:   s1cc(nc1-c1cc(ccc1)C)CCNC(=O)\C=C\c1cc2OCOc2cc1
InChI:   InChI=1/C22H20N2O3S/c1-15-3-2-4-17(11-15)22-24-18(13-28-22)9-10-23-21(25)8-6-16-5-7-19-20(12-16)27-14-26-19/h2-8,11-13H,9-10,14H2,1H3,(H,23,25)/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.00343  SlogP: 4.21929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149289  Sterimol/B1: 2.51272  Sterimol/B2: 3.56452  Sterimol/B3: 3.81759
  Sterimol/B4: 6.45163  Sterimol/L: 23.7066 
 
 Surface and Volume Properties
  Accessible surface: 700.715  Positive charged surface: 406.645  Negative charged surface: 294.07  Volume: 370
  Hydrophobic surface: 580.684  Hydrophilic surface: 120.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.