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PUBCHEM-ZINC01539559

 MMsINC code: MMs02813998
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1cc2c([nH]c(C(=O)NCCOC)c2Sc2ccccc2)cc1
InChI:   InChI=1/C18H17ClN2O2S/c1-23-10-9-20-18(22)16-17(24-13-5-3-2-4-6-13)14-11-12(19)7-8-15(14)21-16/h2-8,11,21H,9-10H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -5.69602  SlogP: 4.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122474  Sterimol/B1: 2.85183  Sterimol/B2: 5.55855  Sterimol/B3: 6.38741
  Sterimol/B4: 6.51548  Sterimol/L: 15.606 
 
 Surface and Volume Properties
  Accessible surface: 621.696  Positive charged surface: 356.212  Negative charged surface: 262.487  Volume: 329.75
  Hydrophobic surface: 562.798  Hydrophilic surface: 58.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.