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ENAMINE-ZINC05062507

 MMsINC code: MMs01581148
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C21H26N4O2S/c1-28-16-10-18(23-20(26)17-7-3-2-4-8-17)21(27)25-14-12-24(13-15-25)19-9-5-6-11-22-19/h2-9,11,18H,10,12-16H2,1H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -3.71495  SlogP: 2.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542437  Sterimol/B1: 2.38861  Sterimol/B2: 2.84364  Sterimol/B3: 4.58621
  Sterimol/B4: 9.41755  Sterimol/L: 20.0013 
 
 Surface and Volume Properties
  Accessible surface: 692.229  Positive charged surface: 442.244  Negative charged surface: 249.985  Volume: 386.625
  Hydrophobic surface: 578.367  Hydrophilic surface: 113.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.