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PUBCHEM-ZINC03049405

 MMsINC code: MMs02986108
Type: Neutral
Formula: C21H15NS
SMILES:   S(c1nc2c(cc1-c1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C21H15NS/c1-3-9-16(10-4-1)19-15-17-11-7-8-14-20(17)22-21(19)23-18-12-5-2-6-13-18/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.424 g/mol  logS: -7.55632  SlogP: 6.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991124  Sterimol/B1: 2.69234  Sterimol/B2: 3.48522  Sterimol/B3: 3.82329
  Sterimol/B4: 9.0986  Sterimol/L: 14.3335 
 
 Surface and Volume Properties
  Accessible surface: 557.9  Positive charged surface: 293.266  Negative charged surface: 255.751  Volume: 311.25
  Hydrophobic surface: 526.539  Hydrophilic surface: 31.361
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.