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PUBCHEM-ZINC05705042

 MMsINC code: MMs03354252
Type: Neutral
Formula: C25H17N3S
SMILES:   s1c2c(cc1C(n1nnc3c1cccc3)c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C25H17N3S/c1-3-11-19-17(8-1)10-7-12-20(19)25(24-16-18-9-2-6-15-23(18)29-24)28-22-14-5-4-13-21(22)26-27-28/h1-16,25H/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.498 g/mol  logS: -8.1177  SlogP: 6.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293291  Sterimol/B1: 2.56608  Sterimol/B2: 3.17211  Sterimol/B3: 6.72284
  Sterimol/B4: 10.9974  Sterimol/L: 13.6887 
 
 Surface and Volume Properties
  Accessible surface: 637.387  Positive charged surface: 298.309  Negative charged surface: 322.451  Volume: 372.375
  Hydrophobic surface: 594.653  Hydrophilic surface: 42.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.