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IFLAB-ZINC02457774

 MMsINC code: MMs01990831
Type: Neutral
Formula: C14H17ClN2O5S
SMILES:   ClCC(=O)N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1
InChI:   InChI=1/C14H17ClN2O5S/c15-10-14(18)16-3-5-17(6-4-16)23(19,20)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.818 g/mol  logS: -2.52874  SlogP: 0.5295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0963351  Sterimol/B1: 2.39207  Sterimol/B2: 4.38627  Sterimol/B3: 4.9213
  Sterimol/B4: 5.83334  Sterimol/L: 16.973 
 
 Surface and Volume Properties
  Accessible surface: 549.679  Positive charged surface: 342.484  Negative charged surface: 207.195  Volume: 298.875
  Hydrophobic surface: 372.285  Hydrophilic surface: 177.394
 
 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.