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PUBCHEM-ZINC01081222

 MMsINC code: MMs02765932
Type: Neutral
Formula: C7H7ClN2O3S
SMILES:   ClCC(=O)Nc1scc(n1)CC(O)=O
InChI:   InChI=1/C7H7ClN2O3S/c8-2-5(11)10-7-9-4(3-14-7)1-6(12)13/h3H,1-2H2,(H,12,13)(H,9,10,11)

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Potential Energy
Epot(MMFF94)=32.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.663 g/mol  logS: -2.00741  SlogP: 0.94747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341082  Sterimol/B1: 2.30885  Sterimol/B2: 2.50427  Sterimol/B3: 3.28352
  Sterimol/B4: 5.43797  Sterimol/L: 14.0713 
 
 Surface and Volume Properties
  Accessible surface: 410.085  Positive charged surface: 209.685  Negative charged surface: 200.4  Volume: 181.125
  Hydrophobic surface: 173.03  Hydrophilic surface: 237.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02765933
PUBCHEM-ZINC01081222