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PUBCHEM-ZINC06522304

 MMsINC code: MMs03780652
Type: Neutral
Formula: C19H17Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1C(O)c1ccn(S(=O)(=O)c2ccc(cc2C)C)c1
InChI:   InChI=1/C19H17Cl2NO3S/c1-12-3-6-18(13(2)9-12)26(24,25)22-8-7-14(11-22)19(23)16-5-4-15(20)10-17(16)21/h3-11,19,23H,1-2H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.321 g/mol  logS: -5.41095  SlogP: 4.82594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842005  Sterimol/B1: 2.89957  Sterimol/B2: 4.41656  Sterimol/B3: 4.67033
  Sterimol/B4: 6.11757  Sterimol/L: 18.6544 
 
 Surface and Volume Properties
  Accessible surface: 610.576  Positive charged surface: 246.969  Negative charged surface: 363.607  Volume: 347.75
  Hydrophobic surface: 500.518  Hydrophilic surface: 110.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.