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ENAMINE-ZINC03272035

 MMsINC code: MMs01343139
Type: Neutral
Formula: C21H23ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1
InChI:   InChI=1/C21H23ClN2O6S/c22-17-2-1-3-18(14-17)23-20(25)15-30-21(26)9-6-16-4-7-19(8-5-16)31(27,28)24-10-12-29-13-11-24/h1-5,7-8,14H,6,9-13,15H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.942 g/mol  logS: -4.64576  SlogP: 2.47537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0266119  Sterimol/B1: 2.56168  Sterimol/B2: 3.73533  Sterimol/B3: 3.9645
  Sterimol/B4: 5.79792  Sterimol/L: 24.9726 
 
 Surface and Volume Properties
  Accessible surface: 756.598  Positive charged surface: 446.695  Negative charged surface: 309.903  Volume: 405.125
  Hydrophobic surface: 601.583  Hydrophilic surface: 155.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.