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OTAVA-ZINC05372858

 MMsINC code: MMs02593494
Type: Neutral
Formula: C18H18N4OS
SMILES:   S1\C(=C/c2[nH]ccc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C18H18N4OS/c23-17-16(13-14-5-4-8-19-14)24-18(20-17)22-11-9-21(10-12-22)15-6-2-1-3-7-15/h1-8,13,19H,9-12H2/b16-13+

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Potential Energy
Epot(MMFF94)=135.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -3.54617  SlogP: 2.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443584  Sterimol/B1: 2.68316  Sterimol/B2: 3.45562  Sterimol/B3: 4.43882
  Sterimol/B4: 5.08245  Sterimol/L: 19.3234 
 
 Surface and Volume Properties
  Accessible surface: 582.927  Positive charged surface: 350.095  Negative charged surface: 232.831  Volume: 319.25
  Hydrophobic surface: 432.873  Hydrophilic surface: 150.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.