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ENAMINE-ZINC03596918

 MMsINC code: MMs01520133
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   s1c2c(nc1COC(=O)c1ccccc1SCC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H20N2O3S2/c24-20(23-11-5-6-12-23)14-27-17-9-3-1-7-15(17)21(25)26-13-19-22-16-8-2-4-10-18(16)28-19/h1-4,7-10H,5-6,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -5.6918  SlogP: 4.6342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212818  Sterimol/B1: 2.44046  Sterimol/B2: 3.9598  Sterimol/B3: 3.98437
  Sterimol/B4: 7.63158  Sterimol/L: 22.305 
 
 Surface and Volume Properties
  Accessible surface: 698.91  Positive charged surface: 419.581  Negative charged surface: 279.329  Volume: 375.5
  Hydrophobic surface: 584.914  Hydrophilic surface: 113.996
 
 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.