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ENAMINE-ZINC06052068

 MMsINC code: MMs01651717
Type: Neutral
Formula: C12H14ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(O)CC2C(OC)=O)cc1
InChI:   InChI=1/C12H14ClNO5S/c1-19-12(16)11-6-9(15)7-14(11)20(17,18)10-4-2-8(13)3-5-10/h2-5,9,11,15H,6-7H2,1H3/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.765 g/mol  logS: -2.58897  SlogP: 0.6369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172658  Sterimol/B1: 2.5141  Sterimol/B2: 3.27709  Sterimol/B3: 4.98066
  Sterimol/B4: 8.21392  Sterimol/L: 13.1009 
 
 Surface and Volume Properties
  Accessible surface: 488.797  Positive charged surface: 284.762  Negative charged surface: 204.035  Volume: 259.125
  Hydrophobic surface: 365.979  Hydrophilic surface: 122.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.