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ENAMINE-ZINC04501121

 MMsINC code: MMs01543588
Type: Neutral
Formula: C20H20N4OS
SMILES:   S(C(C(=O)N1CCc2c1cccc2)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C20H20N4OS/c1-14-7-3-5-9-17(14)24-13-21-22-20(24)26-15(2)19(25)23-12-11-16-8-4-6-10-18(16)23/h3-10,13,15H,11-12H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.473 g/mol  logS: -5.88638  SlogP: 3.64559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722587  Sterimol/B1: 2.36479  Sterimol/B2: 4.21329  Sterimol/B3: 5.83778
  Sterimol/B4: 5.97165  Sterimol/L: 17.1342 
 
 Surface and Volume Properties
  Accessible surface: 612.375  Positive charged surface: 355.221  Negative charged surface: 257.154  Volume: 347.125
  Hydrophobic surface: 518.304  Hydrophilic surface: 94.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.