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PUBCHEM-ZINC04759816

 MMsINC code: MMs03166851
Type: Neutral
Formula: C12H16N2OS
SMILES:   S1\C(=N\C)\N(C)C(O)C1Cc1ccccc1
InChI:   InChI=1/C12H16N2OS/c1-13-12-14(2)11(15)10(16-12)8-9-6-4-3-5-7-9/h3-7,10-11,15H,8H2,1-2H3/b13-12+/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -2.45613  SlogP: 1.58047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452795  Sterimol/B1: 2.48905  Sterimol/B2: 2.72947  Sterimol/B3: 3.38647
  Sterimol/B4: 5.87473  Sterimol/L: 13.7051 
 
 Surface and Volume Properties
  Accessible surface: 446.586  Positive charged surface: 294.973  Negative charged surface: 151.613  Volume: 229.375
  Hydrophobic surface: 347.609  Hydrophilic surface: 98.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.