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CHEMBRIDGE-ZINC03613401

 MMsINC code: MMs00753939
Type: Neutral
Formula: C13H11ClFNO3S
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC)=O)cccc2F
InChI:   InChI=1/C13H11ClFNO3S/c1-2-19-9(17)6-16-13(18)12-11(14)10-7(15)4-3-5-8(10)20-12/h3-5H,2,6H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=40.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.752 g/mol  logS: -4.94901  SlogP: 2.9867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00705858  Sterimol/B1: 2.37471  Sterimol/B2: 2.37577  Sterimol/B3: 4.15254
  Sterimol/B4: 5.2538  Sterimol/L: 17.8998 
 
 Surface and Volume Properties
  Accessible surface: 520.066  Positive charged surface: 269.512  Negative charged surface: 245.428  Volume: 259.375
  Hydrophobic surface: 409.896  Hydrophilic surface: 110.17
 
 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.