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CHEMDIV-ZINC01782915

 MMsINC code: MMs00868219
Type: Neutral
Formula: C27H20N2OS
SMILES:   s1c2c(nc1-c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C27H20N2OS/c30-26(25(19-11-3-1-4-12-19)20-13-5-2-6-14-20)28-22-16-8-7-15-21(22)27-29-23-17-9-10-18-24(23)31-27/h1-18,25H,(H,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.536 g/mol  logS: -8.42957  SlogP: 6.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230722  Sterimol/B1: 2.50078  Sterimol/B2: 5.05286  Sterimol/B3: 7.52088
  Sterimol/B4: 8.96153  Sterimol/L: 16.5659 
 
 Surface and Volume Properties
  Accessible surface: 688.737  Positive charged surface: 369.889  Negative charged surface: 318.849  Volume: 404.375
  Hydrophobic surface: 646.637  Hydrophilic surface: 42.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.