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CHEMBRIDGE-ZINC02842585

 MMsINC code: MMs00724880
Type: Neutral
Formula: C36H26N4S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(cc2)\C=N/c2ccc(cc2)-c2sc3cc(
ccc3n2)C)cc1)C
InChI:   InChI=1/C36H26N4S2/c1-23-3-17-31-33(19-23)41-35(39-31)27-9-13-29(14-10-27)37-21-25-5-7-26(8-6-25)22-38-30-15-11-28(12-16-30)36-40-32-18-4-24(2)20-34(32)42-36/h3-22H,1-2H3/b37-21-,38-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.764 g/mol  logS: -12.9237  SlogP: 10.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344018  Sterimol/B1: 3.07722  Sterimol/B2: 4.59204  Sterimol/B3: 6.31063
  Sterimol/B4: 10.7502  Sterimol/L: 22.9046 
 
 Surface and Volume Properties
  Accessible surface: 932.344  Positive charged surface: 523.021  Negative charged surface: 409.323  Volume: 557.125
  Hydrophobic surface: 833.387  Hydrophilic surface: 98.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.