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ENAMINE-ZINC04746613

 MMsINC code: MMs01551528
Type: Neutral
Formula: C23H17N5OS
SMILES:   s1c2cc(N\N=C\3/C(=NN(C/3=O)c3ccccc3)c3ccccc3)ccc2nc1C
InChI:   InChI=1/C23H17N5OS/c1-15-24-19-13-12-17(14-20(19)30-15)25-26-22-21(16-8-4-2-5-9-16)27-28(23(22)29)18-10-6-3-7-11-18/h2-14,25H,1H3/b26-22+

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Potential Energy
Epot(MMFF94)=153.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.489 g/mol  logS: -6.56043  SlogP: 4.82372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242887  Sterimol/B1: 3.44852  Sterimol/B2: 3.7815  Sterimol/B3: 3.93122
  Sterimol/B4: 7.81783  Sterimol/L: 20.5766 
 
 Surface and Volume Properties
  Accessible surface: 681.08  Positive charged surface: 358.006  Negative charged surface: 323.074  Volume: 381.875
  Hydrophobic surface: 595.743  Hydrophilic surface: 85.337
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.