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PUBCHEM-ZINC02970354

 MMsINC code: MMs02969368
Type: Neutral
Formula: C20H14N4OS2
SMILES:   s1cccc1CNC(=O)c1cc2NC(=S)n3c(nc4c3cccc4)-c2cc1
InChI:   InChI=1/C20H14N4OS2/c25-19(21-11-13-4-3-9-27-13)12-7-8-14-16(10-12)23-20(26)24-17-6-2-1-5-15(17)22-18(14)24/h1-10H,11H2,(H,21,25)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.491 g/mol  logS: -7.7468  SlogP: 4.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125002  Sterimol/B1: 2.95423  Sterimol/B2: 3.35345  Sterimol/B3: 3.86063
  Sterimol/B4: 7.35427  Sterimol/L: 19.4614 
 
 Surface and Volume Properties
  Accessible surface: 630.698  Positive charged surface: 295.427  Negative charged surface: 335.271  Volume: 342.625
  Hydrophobic surface: 472.458  Hydrophilic surface: 158.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.