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PUBCHEM-ZINC05682416

 MMsINC code: MMs03346241
Type: Neutral
Formula: C26H19N3S
SMILES:   S1c2c(cccc2)C(n2nnc3c2cccc3)(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C26H19N3S/c1-2-10-19(11-3-1)18-26(29-23-15-7-6-14-22(23)27-28-29)20-12-4-8-16-24(20)30-25-17-9-5-13-21(25)26/h1-17H,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.525 g/mol  logS: -7.01989  SlogP: 6.24197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238116  Sterimol/B1: 4.10454  Sterimol/B2: 4.54302  Sterimol/B3: 6.10442
  Sterimol/B4: 6.16363  Sterimol/L: 15.1569 
 
 Surface and Volume Properties
  Accessible surface: 590.56  Positive charged surface: 317.304  Negative charged surface: 273.256  Volume: 386.625
  Hydrophobic surface: 527.521  Hydrophilic surface: 63.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.