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ENAMINE-ZINC05120594

MMsINC code: MMs01589738

Type: Neutral
Formula: C14H15ClN2O3S
SMILES:   Clc1ncc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C14H15ClN2O3S/c1-20-12-4-2-11(3-5-12)8-9-17-21(18,19)13-6-7-14(15)16-10-13/h2-7,10,17H,8-9H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.804 g/mol  logS: -2.89002  SlogP: 2.26457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786888  Sterimol/B1: 3.42618  Sterimol/B2: 3.59898  Sterimol/B3: 4.49909
  Sterimol/B4: 6.22505  Sterimol/L: 15.1874 
 
 Surface and Volume Properties
  Accessible surface: 557.013  Positive charged surface: 294.285  Negative charged surface: 262.729  Volume: 282.375
  Hydrophobic surface: 440.397  Hydrophilic surface: 116.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.