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ENAMINE-ZINC03423182

 MMsINC code: MMs01433070
Type: Neutral
Formula: C23H16N4O2S
SMILES:   s1c2cc(NC(=O)C3=NN(C(=O)c4c3cccc4)c3ccccc3)ccc2nc1C
InChI:   InChI=1/C23H16N4O2S/c1-14-24-19-12-11-15(13-20(19)30-14)25-22(28)21-17-9-5-6-10-18(17)23(29)27(26-21)16-7-3-2-4-8-16/h2-13H,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=147.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.473 g/mol  logS: -6.58315  SlogP: 4.60792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251433  Sterimol/B1: 3.04292  Sterimol/B2: 3.3165  Sterimol/B3: 5.88782
  Sterimol/B4: 7.30265  Sterimol/L: 18.4741 
 
 Surface and Volume Properties
  Accessible surface: 668.55  Positive charged surface: 359.55  Negative charged surface: 308.999  Volume: 372.75
  Hydrophobic surface: 578.804  Hydrophilic surface: 89.746
 
 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.