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SIAL-ZINC04759820

 MMsINC code: MMs03924648
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)=60.9207 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: 0.0515377  Sterimol/B1: 2.4518  Sterimol/B2: 2.65359  Sterimol/B3: 3.31723
  Sterimol/B4: 5.45058  Sterimol/L: 13.7536 
 
 Surface and Volume Properties
  Accessible surface: 443.724  Positive charged surface: 303.3  Negative charged surface: 140.424  Volume: 230.875
  Hydrophobic surface: 352.826  Hydrophilic surface: 90.898
 
 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.