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OTAVA-ZINC05375541

 MMsINC code: MMs02595348
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1\C(\NC(=O)C1C)=N/c1cccc(C)c1C
InChI:   InChI=1/C12H14N2OS/c1-7-5-4-6-10(8(7)2)13-12-14-11(15)9(3)16-12/h4-6,9H,1-3H3,(H,13,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=29.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.22733  SlogP: 2.54244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107644  Sterimol/B1: 2.89675  Sterimol/B2: 3.6214  Sterimol/B3: 3.9704
  Sterimol/B4: 5.15089  Sterimol/L: 13.3904 
 
 Surface and Volume Properties
  Accessible surface: 448.55  Positive charged surface: 266.654  Negative charged surface: 181.896  Volume: 225.25
  Hydrophobic surface: 314.941  Hydrophilic surface: 133.609
 
 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.