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ENAMINE-ZINC03454036

 MMsINC code: MMs01452763
Type: Neutral
Formula: C21H22N2O3S2
SMILES:   s1cc(nc1SCC(=O)NCCc1cc(OC)c(OC)cc1)-c1ccccc1
InChI:   InChI=1/C21H22N2O3S2/c1-25-18-9-8-15(12-19(18)26-2)10-11-22-20(24)14-28-21-23-17(13-27-21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -6.37553  SlogP: 4.27827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303964  Sterimol/B1: 2.16259  Sterimol/B2: 3.64862  Sterimol/B3: 4.63286
  Sterimol/B4: 7.28816  Sterimol/L: 24.5948 
 
 Surface and Volume Properties
  Accessible surface: 738.061  Positive charged surface: 460.89  Negative charged surface: 277.172  Volume: 386.375
  Hydrophobic surface: 612.016  Hydrophilic surface: 126.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.