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PUBCHEM-ZINC05885314

 MMsINC code: MMs03428618
Type: Neutral
Formula: C14H15ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)C=2NC(=O)C=C(OC(CC)C)N=2)ccc1
InChI:   InChI=1/C14H15ClN2O4S/c1-3-9(2)21-13-8-12(18)16-14(17-13)22(19,20)11-6-4-5-10(15)7-11/h4-9H,3H2,1-2H3,(H,16,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=47.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.803 g/mol  logS: -4.62369  SlogP: 2.256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163998  Sterimol/B1: 2.22123  Sterimol/B2: 4.17101  Sterimol/B3: 5.8589
  Sterimol/B4: 7.70994  Sterimol/L: 13.4515 
 
 Surface and Volume Properties
  Accessible surface: 548.131  Positive charged surface: 260.614  Negative charged surface: 287.518  Volume: 288.5
  Hydrophobic surface: 372.579  Hydrophilic surface: 175.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.