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APOLLO-ZINC00159904

 MMsINC code: MMs00045592
Type: Neutral
Formula: C10H12ClNO3S
SMILES:   ClCC(=O)Nc1scc(C)c1C(OCC)=O
InChI:   InChI=1/C10H12ClNO3S/c1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11/h5H,3-4H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=56.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.729 g/mol  logS: -3.18667  SlogP: 2.41052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783166  Sterimol/B1: 2.10815  Sterimol/B2: 2.26789  Sterimol/B3: 4.41253
  Sterimol/B4: 8.3921  Sterimol/L: 12.9894 
 
 Surface and Volume Properties
  Accessible surface: 477.713  Positive charged surface: 250.033  Negative charged surface: 227.681  Volume: 224.125
  Hydrophobic surface: 313.788  Hydrophilic surface: 163.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.