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CHEMBRIDGE-ZINC02767035

 MMsINC code: MMs00715857
Type: Neutral
Formula: C14H14ClNO3S
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC)=O)cc(cc2)C
InChI:   InChI=1/C14H14ClNO3S/c1-3-19-11(17)7-16-14(18)13-12(15)9-5-4-8(2)6-10(9)20-13/h4-6H,3,7H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=44.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.789 g/mol  logS: -5.12795  SlogP: 3.15602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00762457  Sterimol/B1: 2.37593  Sterimol/B2: 2.51139  Sterimol/B3: 3.5231
  Sterimol/B4: 5.9786  Sterimol/L: 18.5945 
 
 Surface and Volume Properties
  Accessible surface: 544.857  Positive charged surface: 295.681  Negative charged surface: 244.142  Volume: 273.625
  Hydrophobic surface: 437.124  Hydrophilic surface: 107.733
 
 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.