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ENAMINE-ZINC00095740

 MMsINC code: MMs01223940
Type: Neutral
Formula: C11H14ClNO3S
SMILES:   ClCC(=O)Nc1sc(cc1C(OCC)=O)CC
InChI:   InChI=1/C11H14ClNO3S/c1-3-7-5-8(11(15)16-4-2)10(17-7)13-9(14)6-12/h5H,3-4,6H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=42.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.756 g/mol  logS: -3.54136  SlogP: 2.66447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050758  Sterimol/B1: 2.05234  Sterimol/B2: 2.56219  Sterimol/B3: 3.42384
  Sterimol/B4: 9.76025  Sterimol/L: 14.4567 
 
 Surface and Volume Properties
  Accessible surface: 509.417  Positive charged surface: 305.798  Negative charged surface: 203.619  Volume: 242
  Hydrophobic surface: 321.985  Hydrophilic surface: 187.432
 
 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.