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ENAMINE-ZINC03380090

 MMsINC code: MMs01406337
Type: Neutral
Formula: C18H22ClNO7S
SMILES:   Clc1cc(cc(OCC)c1OC)\C=C\C(OCC(=O)NC1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C18H22ClNO7S/c1-3-26-15-9-12(8-14(19)18(15)25-2)4-5-17(22)27-10-16(21)20-13-6-7-28(23,24)11-13/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,20,21)/b5-4+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.893 g/mol  logS: -4.06904  SlogP: 1.607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170928  Sterimol/B1: 2.57152  Sterimol/B2: 3.54528  Sterimol/B3: 3.74881
  Sterimol/B4: 8.37078  Sterimol/L: 21.5474 
 
 Surface and Volume Properties
  Accessible surface: 720.912  Positive charged surface: 423.245  Negative charged surface: 297.667  Volume: 368.875
  Hydrophobic surface: 515.967  Hydrophilic surface: 204.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.