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MAYBRIDGE-ZINC00129201

 MMsINC code: MMs02136881
Type: Neutral
Formula: C12H11Cl2NO2S
SMILES:   Clc1cc(Cl)ccc1NC(=O)C=1SCCOC=1C
InChI:   InChI=1/C12H11Cl2NO2S/c1-7-11(18-5-4-17-7)12(16)15-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.197 g/mol  logS: -4.86141  SlogP: 3.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506416  Sterimol/B1: 2.18863  Sterimol/B2: 2.38488  Sterimol/B3: 3.89406
  Sterimol/B4: 6.99044  Sterimol/L: 15.574 
 
 Surface and Volume Properties
  Accessible surface: 485.859  Positive charged surface: 232.39  Negative charged surface: 253.469  Volume: 249.75
  Hydrophobic surface: 424.844  Hydrophilic surface: 61.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.