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PUBCHEM-ZINC00324848

 MMsINC code: MMs02654520
Type: Neutral
Formula: C14H16ClN3O3S
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCCN(S(=O)(=O)C)C1
InChI:   InChI=1/C14H16ClN3O3S/c1-22(19,20)18-7-3-5-11(9-18)14-16-13(17-21-14)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.819 g/mol  logS: -4.26403  SlogP: 2.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720974  Sterimol/B1: 2.44956  Sterimol/B2: 3.59789  Sterimol/B3: 4.29552
  Sterimol/B4: 6.42288  Sterimol/L: 16.375 
 
 Surface and Volume Properties
  Accessible surface: 554.835  Positive charged surface: 279.374  Negative charged surface: 275.461  Volume: 290.625
  Hydrophobic surface: 443.731  Hydrophilic surface: 111.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.