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ENAMINE-ZINC03278531

 MMsINC code: MMs01346653
Type: Neutral
Formula: C15H14ClNO3S
SMILES:   ClCC(=O)Nc1cc(sc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C15H14ClNO3S/c1-2-20-15(19)14-11(17-13(18)9-16)8-12(21-14)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=71.0493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.8 g/mol  logS: -5.26304  SlogP: 3.7691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0110588  Sterimol/B1: 2.33696  Sterimol/B2: 2.39417  Sterimol/B3: 2.43193
  Sterimol/B4: 10.9483  Sterimol/L: 15.5774 
 
 Surface and Volume Properties
  Accessible surface: 566.233  Positive charged surface: 291.828  Negative charged surface: 274.405  Volume: 283.25
  Hydrophobic surface: 406.457  Hydrophilic surface: 159.776
 
 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.