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KEYORGANICS-ZINC01393822

 MMsINC code: MMs02101690
Type: Neutral
Formula: C17H14Cl2N2O3S
SMILES:   Clc1cccc(C)c1S(=O)(=O)NCc1onc(c1)-c1ccc(Cl)cc1
InChI:   InChI=1/C17H14Cl2N2O3S/c1-11-3-2-4-15(19)17(11)25(22,23)20-10-14-9-16(21-24-14)12-5-7-13(18)8-6-12/h2-9,20H,10H2,1H3

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Potential Energy
Epot(MMFF94)=62.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.282 g/mol  logS: -5.81426  SlogP: 4.70172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665964  Sterimol/B1: 2.5866  Sterimol/B2: 2.63142  Sterimol/B3: 6.03478
  Sterimol/B4: 6.33793  Sterimol/L: 17.5524 
 
 Surface and Volume Properties
  Accessible surface: 603.459  Positive charged surface: 238.543  Negative charged surface: 364.916  Volume: 327.375
  Hydrophobic surface: 502.311  Hydrophilic surface: 101.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.