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APOLLO-ZINC00160429

 MMsINC code: MMs00045804
Type: Neutral
Formula: C9H11ClN2O3S
SMILES:   ClCC(=O)Nc1scc(n1)CC(OCC)=O
InChI:   InChI=1/C9H11ClN2O3S/c1-2-15-8(14)3-6-5-16-9(11-6)12-7(13)4-10/h5H,2-4H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=39.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.717 g/mol  logS: -2.74695  SlogP: 1.42597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293127  Sterimol/B1: 2.80132  Sterimol/B2: 2.91342  Sterimol/B3: 3.19226
  Sterimol/B4: 5.897  Sterimol/L: 16.441 
 
 Surface and Volume Properties
  Accessible surface: 478.682  Positive charged surface: 275.422  Negative charged surface: 203.26  Volume: 219.625
  Hydrophobic surface: 277.534  Hydrophilic surface: 201.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.