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SIAL-ZINC04759817

 MMsINC code: MMs03924647
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-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6077 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: 0.0472656  Sterimol/B1: 2.50654  Sterimol/B2: 2.52235  Sterimol/B3: 3.51465
  Sterimol/B4: 5.79333  Sterimol/L: 13.7414 
 
 Surface and Volume Properties
  Accessible surface: 449.586  Positive charged surface: 297.084  Negative charged surface: 152.501  Volume: 229.625
  Hydrophobic surface: 349.942  Hydrophilic surface: 99.644
 
 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.