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ENAMINE-ZINC05053422

 MMsINC code: MMs01579478
Type: Neutral
Formula: C16H16N4OS
SMILES:   S(CCCc1ccccc1)c1nnnn1-c1ccc(O)cc1
InChI:   InChI=1/C16H16N4OS/c21-15-10-8-14(9-11-15)20-16(17-18-19-20)22-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,21H,4,7,12H2

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Potential Energy
Epot(MMFF94)=76.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -4.34566  SlogP: 3.09277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461573  Sterimol/B1: 3.29693  Sterimol/B2: 3.58849  Sterimol/B3: 3.81293
  Sterimol/B4: 7.00092  Sterimol/L: 17.3163 
 
 Surface and Volume Properties
  Accessible surface: 574.175  Positive charged surface: 294.037  Negative charged surface: 246.383  Volume: 293.875
  Hydrophobic surface: 450.956  Hydrophilic surface: 123.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.