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PUBCHEM-ZINC04746089

 MMsINC code: MMs03165424
Type: Neutral
Formula: C12H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(CCCC)C(O)=O)cc1
InChI:   InChI=1/C12H16ClNO4S/c1-2-3-4-11(12(15)16)14-19(17,18)10-7-5-9(13)6-8-10/h5-8,11,14H,2-4H2,1H3,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=13.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.782 g/mol  logS: -3.51241  SlogP: 2.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262549  Sterimol/B1: 2.45196  Sterimol/B2: 4.11317  Sterimol/B3: 4.4529
  Sterimol/B4: 8.95534  Sterimol/L: 12.0701 
 
 Surface and Volume Properties
  Accessible surface: 498.138  Positive charged surface: 255.126  Negative charged surface: 243.012  Volume: 262.875
  Hydrophobic surface: 317.112  Hydrophilic surface: 181.026
 
 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


MMs03165425
PUBCHEM-ZINC04746089