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CHEMBRIDGE-ZINC00474329

 MMsINC code: MMs00628394
Type: Neutral
Formula: C13H13ClN2O2S
SMILES:   Clc1cc(\C=C/2\N(C)C(=S)N(CC)C\2=O)c(O)cc1
InChI:   InChI=1/C13H13ClN2O2S/c1-3-16-12(18)10(15(2)13(16)19)7-8-6-9(14)4-5-11(8)17/h4-7,17H,3H2,1-2H3/b10-7-

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Potential Energy
Epot(MMFF94)=71.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.778 g/mol  logS: -4.43922  SlogP: 2.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723459  Sterimol/B1: 2.4695  Sterimol/B2: 4.09401  Sterimol/B3: 4.14804
  Sterimol/B4: 5.30912  Sterimol/L: 14.2365 
 
 Surface and Volume Properties
  Accessible surface: 484.149  Positive charged surface: 243.866  Negative charged surface: 240.284  Volume: 259.375
  Hydrophobic surface: 314.87  Hydrophilic surface: 169.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.