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CHEMBRIDGE-ZINC01191625

 MMsINC code: MMs00684863
Type: Neutral
Formula: C26H24N4S
SMILES:   S=C(Nc1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1)N1CCCCC1
InChI:   InChI=1/C26H24N4S/c31-26(30-16-8-3-9-17-30)27-21-14-15-22-23(18-21)29-25(20-12-6-2-7-13-20)24(28-22)19-10-4-1-5-11-19/h1-2,4-7,10-15,18H,3,8-9,16-17H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.572 g/mol  logS: -7.61949  SlogP: 6.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343855  Sterimol/B1: 3.11671  Sterimol/B2: 3.3059  Sterimol/B3: 3.66879
  Sterimol/B4: 8.11161  Sterimol/L: 19.4737 
 
 Surface and Volume Properties
  Accessible surface: 707.627  Positive charged surface: 439.339  Negative charged surface: 263.301  Volume: 414.625
  Hydrophobic surface: 613.397  Hydrophilic surface: 94.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.