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ENAMINE-ZINC02642409

 MMsINC code: MMs01269699
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c2N=CN(CC(=O)N(CC=C)CC=C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C21H21N3O2S/c1-4-11-23(12-5-2)17(25)13-24-14-22-20-19(21(24)26)18(15(3)27-20)16-9-7-6-8-10-16/h4-10,14H,1-2,11-13H2,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.74556  SlogP: 4.03972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887782  Sterimol/B1: 2.82349  Sterimol/B2: 4.14912  Sterimol/B3: 5.05652
  Sterimol/B4: 6.85542  Sterimol/L: 16.1967 
 
 Surface and Volume Properties
  Accessible surface: 650.06  Positive charged surface: 370.718  Negative charged surface: 279.343  Volume: 368.75
  Hydrophobic surface: 467.134  Hydrophilic surface: 182.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.