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VITASM-ZINC04549725

 MMsINC code: MMs03952561
Type: Neutral
Formula: C18H19N3OS
SMILES:   S=C1OC(=NN1CN(Cc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C18H19N3OS/c1-14-8-10-16(11-9-14)17-19-21(18(23)22-17)13-20(2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=84.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.64506  SlogP: 3.62962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799773  Sterimol/B1: 2.97425  Sterimol/B2: 4.16098  Sterimol/B3: 4.206
  Sterimol/B4: 7.83085  Sterimol/L: 17.3239 
 
 Surface and Volume Properties
  Accessible surface: 600.317  Positive charged surface: 343.452  Negative charged surface: 256.865  Volume: 320.875
  Hydrophobic surface: 484.169  Hydrophilic surface: 116.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.