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ENAMINE-ZINC03221619

 MMsINC code: MMs01313760
Type: Neutral
Formula: C10H12ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(O)=O)cc1
InChI:   InChI=1/C10H12ClNO5S/c1-6(13)9(10(14)15)12-18(16,17)8-4-2-7(11)3-5-8/h2-6,9,12-13H,1H3,(H,14,15)/t6-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.727 g/mol  logS: -2.07766  SlogP: 0.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196044  Sterimol/B1: 2.41474  Sterimol/B2: 3.0303  Sterimol/B3: 4.12584
  Sterimol/B4: 6.86591  Sterimol/L: 12.5615 
 
 Surface and Volume Properties
  Accessible surface: 464.699  Positive charged surface: 210.314  Negative charged surface: 254.385  Volume: 232.5
  Hydrophobic surface: 259.277  Hydrophilic surface: 205.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01313761
ENAMINE-ZINC03221619