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KEYORGANICS-ZINC01404688

 MMsINC code: MMs02108809
Type: Neutral
Formula: C17H18ClNO4S
SMILES:   Clc1ccc(cc1)/C(=N/OC)/CS(=O)(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H18ClNO4S/c1-22-16-9-3-13(4-10-16)11-24(20,21)12-17(19-23-2)14-5-7-15(18)8-6-14/h3-10H,11-12H2,1-2H3/b19-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.853 g/mol  logS: -4.58108  SlogP: 3.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518817  Sterimol/B1: 2.49123  Sterimol/B2: 4.81373  Sterimol/B3: 4.92808
  Sterimol/B4: 5.24658  Sterimol/L: 20.0802 
 
 Surface and Volume Properties
  Accessible surface: 625.201  Positive charged surface: 381.757  Negative charged surface: 243.444  Volume: 327
  Hydrophobic surface: 560.212  Hydrophilic surface: 64.989
 
 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.