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ENAMINE-ZINC06605822

 MMsINC code: MMs01684852
Type: Neutral
Formula: C21H19N3OS2
SMILES:   s1cccc1C1N(CCC1)C(=O)c1sc2n(nc(c2c1)C)-c1ccccc1
InChI:   InChI=1/C21H19N3OS2/c1-14-16-13-19(27-21(16)24(22-14)15-7-3-2-4-8-15)20(25)23-11-5-9-17(23)18-10-6-12-26-18/h2-4,6-8,10,12-13,17H,5,9,11H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -6.43712  SlogP: 5.52972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08864  Sterimol/B1: 1.969  Sterimol/B2: 3.0069  Sterimol/B3: 6.00736
  Sterimol/B4: 9.47072  Sterimol/L: 17.032 
 
 Surface and Volume Properties
  Accessible surface: 642.455  Positive charged surface: 346.392  Negative charged surface: 290.62  Volume: 364
  Hydrophobic surface: 603.764  Hydrophilic surface: 38.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.