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CHEMBLOCK-ZINC00151169

 MMsINC code: MMs00501913
Type: Neutral
Formula: C18H17NO2S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H17NO2S/c1-14(15-7-3-2-4-8-15)19-22(20,21)18-12-11-16-9-5-6-10-17(16)13-18/h2-14,19H,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.405 g/mol  logS: -5.19585  SlogP: 3.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782446  Sterimol/B1: 2.25163  Sterimol/B2: 4.15244  Sterimol/B3: 5.16506
  Sterimol/B4: 5.71134  Sterimol/L: 16.2553 
 
 Surface and Volume Properties
  Accessible surface: 535.93  Positive charged surface: 261.88  Negative charged surface: 266.696  Volume: 293
  Hydrophobic surface: 444.818  Hydrophilic surface: 91.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.