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ENAMINE-ZINC06590636

 MMsINC code: MMs01681854
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c2c(nc1C1CCN(CC1)C(=O)CCc1ccccc1O)cccc2
InChI:   InChI=1/C21H22N2O2S/c24-18-7-3-1-5-15(18)9-10-20(25)23-13-11-16(12-14-23)21-22-17-6-2-4-8-19(17)26-21/h1-8,16,24H,9-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -3.7797  SlogP: 4.34067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526633  Sterimol/B1: 2.5055  Sterimol/B2: 3.24986  Sterimol/B3: 3.71743
  Sterimol/B4: 7.34537  Sterimol/L: 19.5517 
 
 Surface and Volume Properties
  Accessible surface: 635  Positive charged surface: 391.098  Negative charged surface: 243.903  Volume: 354.625
  Hydrophobic surface: 545.512  Hydrophilic surface: 89.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.