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ENAMINE-ZINC04890044

 MMsINC code: MMs01561926
Type: Neutral
Formula: C18H19ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OCC(=O)N(CC)CC)=O
InChI:   InChI=1/C18H19ClN2O4S/c1-3-21(4-2)16(22)11-25-18(24)13-8-7-12(19)10-14(13)20-17(23)15-6-5-9-26-15/h5-10H,3-4,11H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.879 g/mol  logS: -4.99856  SlogP: 3.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464425  Sterimol/B1: 1.98132  Sterimol/B2: 5.2077  Sterimol/B3: 6.67179
  Sterimol/B4: 6.96483  Sterimol/L: 17.0328 
 
 Surface and Volume Properties
  Accessible surface: 652.61  Positive charged surface: 337.405  Negative charged surface: 315.205  Volume: 350.875
  Hydrophobic surface: 521.59  Hydrophilic surface: 131.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.