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CHEMDIV-ZINC00196797

 MMsINC code: MMs00837974
Type: Neutral
Formula: C10H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC)C(O)=O)cc1
InChI:   InChI=1/C10H12ClNO4S/c1-2-9(10(13)14)12-17(15,16)8-5-3-7(11)4-6-8/h3-6,9,12H,2H2,1H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=13.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.728 g/mol  logS: -2.48197  SlogP: 1.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147121  Sterimol/B1: 3.10106  Sterimol/B2: 3.73696  Sterimol/B3: 4.46577
  Sterimol/B4: 5.04125  Sterimol/L: 13.8465 
 
 Surface and Volume Properties
  Accessible surface: 442.291  Positive charged surface: 208.788  Negative charged surface: 233.504  Volume: 226.5
  Hydrophobic surface: 279.478  Hydrophilic surface: 162.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00837975
CHEMDIV-ZINC00196797