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ENAMINE-ZINC03330840

 MMsINC code: MMs01376557
Type: Neutral
Formula: C21H24ClNO5S
SMILES:   Clc1cc(ccc1)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChI:   InChI=1/C21H24ClNO5S/c1-27-20-10-9-18(29(25,26)23-11-4-2-3-5-12-23)14-19(20)21(24)28-15-16-7-6-8-17(22)13-16/h6-10,13-14H,2-5,11-12,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.944 g/mol  logS: -5.18866  SlogP: 4.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784976  Sterimol/B1: 2.18434  Sterimol/B2: 3.10786  Sterimol/B3: 5.37687
  Sterimol/B4: 12.0242  Sterimol/L: 15.8186 
 
 Surface and Volume Properties
  Accessible surface: 706.436  Positive charged surface: 428.529  Negative charged surface: 277.907  Volume: 392.125
  Hydrophobic surface: 618.38  Hydrophilic surface: 88.056
 
 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.