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CHEMBRIDGE-ZINC04648220

 MMsINC code: MMs00774146
Type: Neutral
Formula: C16H13N2O2S+
SMILES:   s1c(C=O)c(-[n+]2ccc(cc2)Cc2ccccc2)nc1O
InChI:   InChI=1/C16H12N2O2S/c19-11-14-15(17-16(20)21-14)18-8-6-13(7-9-18)10-12-4-2-1-3-5-12/h1-9,11H,10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.51631  SlogP: 2.52867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102466  Sterimol/B1: 2.5126  Sterimol/B2: 4.44822  Sterimol/B3: 4.76186
  Sterimol/B4: 5.31549  Sterimol/L: 15.4305 
 
 Surface and Volume Properties
  Accessible surface: 515.499  Positive charged surface: 290.477  Negative charged surface: 225.022  Volume: 272.375
  Hydrophobic surface: 342.469  Hydrophilic surface: 173.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.