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MAYBRIDGE-ZINC00080300

 MMsINC code: MMs02128778
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1c(NC(=O)CC#N)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C12H14N2O3S/c1-3-8-7-9(12(16)17-4-2)11(18-8)14-10(15)5-6-13/h7H,3-5H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -3.03537  SlogP: 2.33935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044198  Sterimol/B1: 2.05303  Sterimol/B2: 2.54678  Sterimol/B3: 3.42525
  Sterimol/B4: 8.92182  Sterimol/L: 15.2673 
 
 Surface and Volume Properties
  Accessible surface: 511.287  Positive charged surface: 333.642  Negative charged surface: 177.645  Volume: 245.75
  Hydrophobic surface: 317.55  Hydrophilic surface: 193.737
 
 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.