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ENAMINE-ZINC05018402

 MMsINC code: MMs01575506
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(CC(=O)c1cc2CCCCc2cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H18N2O4S/c24-17(15-6-5-13-3-1-2-4-14(13)9-15)11-28-21-23-22-20(27-21)16-7-8-18-19(10-16)26-12-25-18/h5-10H,1-4,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -8.90564  SlogP: 4.31904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00620901  Sterimol/B1: 2.8854  Sterimol/B2: 2.92759  Sterimol/B3: 2.99146
  Sterimol/B4: 5.63082  Sterimol/L: 22.6141 
 
 Surface and Volume Properties
  Accessible surface: 654.19  Positive charged surface: 391.68  Negative charged surface: 262.511  Volume: 354.875
  Hydrophobic surface: 462.377  Hydrophilic surface: 191.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.