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ENAMINE-ZINC02660363

 MMsINC code: MMs01281750
Type: Neutral
Formula: C21H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCc2c1cccc2)Nc1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O2S2/c1-27-16-11-9-15(10-12-16)22-20-24-25-21(29-20)28-13-19(26)23-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,22,24)(H,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=90.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -7.45826  SlogP: 4.67167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421744  Sterimol/B1: 2.6471  Sterimol/B2: 2.97972  Sterimol/B3: 5.85828
  Sterimol/B4: 6.23824  Sterimol/L: 21.8301 
 
 Surface and Volume Properties
  Accessible surface: 717.212  Positive charged surface: 435.149  Negative charged surface: 282.063  Volume: 391.75
  Hydrophobic surface: 570.73  Hydrophilic surface: 146.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.