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PUBCHEM-ZINC04656131

 MMsINC code: MMs03147959
Type: Neutral
Formula: C19H11NS
SMILES:   s1c2c(c3c4c5c(ccc4ncc13)cccc5)cccc2
InChI:   InChI=1/C19H11NS/c1-2-6-13-12(5-1)9-10-15-18(13)19-14-7-3-4-8-16(14)21-17(19)11-20-15/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.37 g/mol  logS: -7.19841  SlogP: 5.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035461  Sterimol/B1: 2.46419  Sterimol/B2: 2.56621  Sterimol/B3: 3.01096
  Sterimol/B4: 8.82479  Sterimol/L: 12.6273 
 
 Surface and Volume Properties
  Accessible surface: 469.07  Positive charged surface: 234.071  Negative charged surface: 212.395  Volume: 267.5
  Hydrophobic surface: 449.296  Hydrophilic surface: 19.774
 
 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.