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PUBCHEM-ZINC04809527

 MMsINC code: MMs03174015
Type: Neutral
Formula: C14H14ClNO3S
SMILES:   Clc1cc(S(=O)(=O)Nc2ccccc2)c(OCC)cc1
InChI:   InChI=1/C14H14ClNO3S/c1-2-19-13-9-8-11(15)10-14(13)20(17,18)16-12-6-4-3-5-7-12/h3-10,16H,2H2,1H3

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Potential Energy
Epot(MMFF94)=45.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.789 g/mol  logS: -4.1586  SlogP: 3.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198223  Sterimol/B1: 2.11956  Sterimol/B2: 2.9046  Sterimol/B3: 5.11027
  Sterimol/B4: 9.5078  Sterimol/L: 12.3306 
 
 Surface and Volume Properties
  Accessible surface: 508.924  Positive charged surface: 245.557  Negative charged surface: 263.367  Volume: 268.875
  Hydrophobic surface: 409.907  Hydrophilic surface: 99.017
 
 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.