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ENAMINE-ZINC03415676

 MMsINC code: MMs01428598
Type: Neutral
Formula: C20H20N2OS2
SMILES:   s1c2c(nc1SC(C(=O)NC1CCCc3c1cccc3)C)cccc2
InChI:   InChI=1/C20H20N2OS2/c1-13(24-20-22-17-10-4-5-12-18(17)25-20)19(23)21-16-11-6-8-14-7-2-3-9-15(14)16/h2-5,7,9-10,12-13,16H,6,8,11H2,1H3,(H,21,23)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -6.86167  SlogP: 5.06617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420052  Sterimol/B1: 2.36324  Sterimol/B2: 2.96234  Sterimol/B3: 4.43181
  Sterimol/B4: 7.61275  Sterimol/L: 18.5808 
 
 Surface and Volume Properties
  Accessible surface: 617.301  Positive charged surface: 344.01  Negative charged surface: 273.291  Volume: 343.375
  Hydrophobic surface: 506.329  Hydrophilic surface: 110.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.