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IFLAB-ZINC02457720

 MMsINC code: MMs01990799
Type: Neutral
Formula: C13H17ClN2O4S
SMILES:   ClCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChI:   InChI=1/C13H17ClN2O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.808 g/mol  logS: -2.32952  SlogP: 0.7669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10568  Sterimol/B1: 3.36291  Sterimol/B2: 3.53616  Sterimol/B3: 4.64482
  Sterimol/B4: 5.76658  Sterimol/L: 16.9626 
 
 Surface and Volume Properties
  Accessible surface: 535.316  Positive charged surface: 324.309  Negative charged surface: 211.006  Volume: 283.125
  Hydrophobic surface: 368.242  Hydrophilic surface: 167.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.