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ENAMINE-ZINC02627081

 MMsINC code: MMs01259542
Type: Neutral
Formula: C18H19N3OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)c2ccc(cc2)C)C)n1CC
InChI:   InChI=1/C18H19N3OS2/c1-4-21-17(15-6-5-11-23-15)19-20-18(21)24-13(3)16(22)14-9-7-12(2)8-10-14/h5-11,13H,4H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -7.03633  SlogP: 4.96482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429208  Sterimol/B1: 2.32876  Sterimol/B2: 2.46668  Sterimol/B3: 5.52617
  Sterimol/B4: 6.88816  Sterimol/L: 19.6608 
 
 Surface and Volume Properties
  Accessible surface: 606.416  Positive charged surface: 324.765  Negative charged surface: 281.651  Volume: 338
  Hydrophobic surface: 484.727  Hydrophilic surface: 121.689
 
 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.