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ENAMINE-ZINC06840751

 MMsINC code: MMs01702586
Type: Neutral
Formula: C17H20ClN3O4S
SMILES:   Clc1ncc(S(=O)(=O)N(CCC)CC(=O)Nc2ccccc2OC)cc1
InChI:   InChI=1/C17H20ClN3O4S/c1-3-10-21(26(23,24)13-8-9-16(18)19-11-13)12-17(22)20-14-6-4-5-7-15(14)25-2/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.883 g/mol  logS: -3.66164  SlogP: 2.783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133567  Sterimol/B1: 2.01486  Sterimol/B2: 4.75482  Sterimol/B3: 5.16854
  Sterimol/B4: 8.5987  Sterimol/L: 17.7142 
 
 Surface and Volume Properties
  Accessible surface: 640.357  Positive charged surface: 365.056  Negative charged surface: 275.301  Volume: 348.625
  Hydrophobic surface: 503.724  Hydrophilic surface: 136.633
 
 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.