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ENAMINE-ZINC01768875

 MMsINC code: MMs01244059
Type: Neutral
Formula: C23H18N2S2
SMILES:   S1c2c(N(Cc3c4c(n(C)c3-c3ccccc3)cccc4)C1=S)cccc2
InChI:   InChI=1/C23H18N2S2/c1-24-19-12-6-5-11-17(19)18(22(24)16-9-3-2-4-10-16)15-25-20-13-7-8-14-21(20)27-23(25)26/h2-14H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.543 g/mol  logS: -7.93036  SlogP: 6.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173008  Sterimol/B1: 3.92839  Sterimol/B2: 4.03439  Sterimol/B3: 6.5032
  Sterimol/B4: 6.97503  Sterimol/L: 14.6622 
 
 Surface and Volume Properties
  Accessible surface: 604.058  Positive charged surface: 305.362  Negative charged surface: 296.642  Volume: 368.25
  Hydrophobic surface: 494.254  Hydrophilic surface: 109.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.