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CHEMBRIDGE-ZINC02870859

 MMsINC code: MMs00730198
Type: Neutral
Formula: C22H18N2S2+2
SMILES:   s1c2c([n+](c1)Cc1cc(ccc1)C[n+]1c3c(sc1)cccc3)cccc2
InChI:   InChI=1/C22H18N2S2/c1-3-10-21-19(8-1)23(15-25-21)13-17-6-5-7-18(12-17)14-24-16-26-22-11-4-2-9-20(22)24/h1-12,15-16H,13-14H2/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -6.03014  SlogP: 5.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167161  Sterimol/B1: 2.3207  Sterimol/B2: 3.27205  Sterimol/B3: 5.06895
  Sterimol/B4: 8.71098  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 591.48  Positive charged surface: 320.666  Negative charged surface: 270.814  Volume: 356
  Hydrophobic surface: 528.587  Hydrophilic surface: 62.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.