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VITASM-ZINC04691309

 MMsINC code: MMs03957341
Type: Neutral
Formula: C12H11ClN2O2S
SMILES:   Clc1sc(cc1)\C=C(\C(=O)N1CCOCC1)/C#N
InChI:   InChI=1/C12H11ClN2O2S/c13-11-2-1-10(18-11)7-9(8-14)12(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2/b9-7+

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Potential Energy
Epot(MMFF94)=83.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.751 g/mol  logS: -3.4615  SlogP: 2.16728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926854  Sterimol/B1: 2.62853  Sterimol/B2: 2.83901  Sterimol/B3: 4.35522
  Sterimol/B4: 5.13568  Sterimol/L: 14.6965 
 
 Surface and Volume Properties
  Accessible surface: 476.016  Positive charged surface: 249.407  Negative charged surface: 226.609  Volume: 240.25
  Hydrophobic surface: 383.943  Hydrophilic surface: 92.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.