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ENAMINE-ZINC06606972

 MMsINC code: MMs01685208
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(C(Cc1ccc(cc1)C)C#N)c1nncn1-c1cc(OC)ccc1
InChI:   InChI=1/C19H18N4OS/c1-14-6-8-15(9-7-14)10-18(12-20)25-19-22-21-13-23(19)16-4-3-5-17(11-16)24-2/h3-9,11,13,18H,10H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=93.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -6.05543  SlogP: 3.81127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837895  Sterimol/B1: 2.19512  Sterimol/B2: 3.18303  Sterimol/B3: 4.85151
  Sterimol/B4: 9.74127  Sterimol/L: 16.3317 
 
 Surface and Volume Properties
  Accessible surface: 614.369  Positive charged surface: 367.337  Negative charged surface: 247.032  Volume: 337.875
  Hydrophobic surface: 488.914  Hydrophilic surface: 125.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.