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ENAMINE-ZINC03290375

 MMsINC code: MMs01352921
Type: Neutral
Formula: C22H15N3OS
SMILES:   s1c2c(nc1N1N=C(c3c(cccc3)C1=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H15N3OS/c1-14-10-12-15(13-11-14)20-16-6-2-3-7-17(16)21(26)25(24-20)22-23-18-8-4-5-9-19(18)27-22/h2-13H,1H3

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Potential Energy
Epot(MMFF94)=133.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.448 g/mol  logS: -7.43799  SlogP: 5.01752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166014  Sterimol/B1: 2.46813  Sterimol/B2: 2.82976  Sterimol/B3: 2.90066
  Sterimol/B4: 10.6812  Sterimol/L: 16.9491 
 
 Surface and Volume Properties
  Accessible surface: 614.094  Positive charged surface: 325.712  Negative charged surface: 288.382  Volume: 343.125
  Hydrophobic surface: 547.23  Hydrophilic surface: 66.864
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.