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PUBCHEM-ZINC03348743

 MMsINC code: MMs03012144
Type: Neutral
Formula: C22H15NS
SMILES:   S1Cc2c(nc3c(cccc3)c2-c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C22H15NS/c1-2-8-15(9-3-1)21-16-10-4-6-12-19(16)23-22-17-11-5-7-13-20(17)24-14-18(21)22/h1-13H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.435 g/mol  logS: -7.93878  SlogP: 6.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595578  Sterimol/B1: 2.26658  Sterimol/B2: 3.39866  Sterimol/B3: 3.46202
  Sterimol/B4: 9.2606  Sterimol/L: 14.7222 
 
 Surface and Volume Properties
  Accessible surface: 549.002  Positive charged surface: 284.301  Negative charged surface: 254.159  Volume: 315.375
  Hydrophobic surface: 485.454  Hydrophilic surface: 63.548
 
 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.