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OTAVA-ZINC05375530

 MMsINC code: MMs02595342
Type: Neutral
Formula: C11H12N2OS
SMILES:   S1\C(\NC(=O)C1CC)=N\c1ccccc1
InChI:   InChI=1/C11H12N2OS/c1-2-9-10(14)13-11(15-9)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=20.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -3.79471  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478079  Sterimol/B1: 2.21331  Sterimol/B2: 2.77843  Sterimol/B3: 3.0977
  Sterimol/B4: 6.27956  Sterimol/L: 12.5512 
 
 Surface and Volume Properties
  Accessible surface: 424.312  Positive charged surface: 248.952  Negative charged surface: 175.36  Volume: 204.75
  Hydrophobic surface: 288.334  Hydrophilic surface: 135.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.