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OTAVA-ZINC05375614

 MMsINC code: MMs02595384
Type: Neutral
Formula: C13H16N2OS
SMILES:   S1\C(\NC(=O)C1CC)=N\c1cc(ccc1C)C
InChI:   InChI=1/C13H16N2OS/c1-4-11-12(16)15-13(17-11)14-10-7-8(2)5-6-9(10)3/h5-7,11H,4H2,1-3H3,(H,14,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -4.4291  SlogP: 2.93254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073935  Sterimol/B1: 2.41584  Sterimol/B2: 3.54801  Sterimol/B3: 3.83978
  Sterimol/B4: 6.23034  Sterimol/L: 12.4389 
 
 Surface and Volume Properties
  Accessible surface: 479.465  Positive charged surface: 296.806  Negative charged surface: 182.659  Volume: 242
  Hydrophobic surface: 351.125  Hydrophilic surface: 128.34
 
 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.