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ENAMINE-ZINC03221617

 MMsINC code: MMs01313756
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)=26.2349 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: 0.161271  Sterimol/B1: 3.12232  Sterimol/B2: 3.85478  Sterimol/B3: 4.3886
  Sterimol/B4: 5.12107  Sterimol/L: 13.8419 
 
 Surface and Volume Properties
  Accessible surface: 453.48  Positive charged surface: 206.921  Negative charged surface: 246.559  Volume: 232.75
  Hydrophobic surface: 259.915  Hydrophilic surface: 193.565
 
 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


MMs01313757
ENAMINE-ZINC03221617