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PUBCHEM-ZINC01257321

 MMsINC code: MMs02791603
Type: Neutral
Formula: C14H11NOS
SMILES:   S=C=Nc1cc(ccc1)-c1cc(ccc1)CO
InChI:   InChI=1/C14H11NOS/c16-9-11-3-1-4-12(7-11)13-5-2-6-14(8-13)15-10-17/h1-8,16H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.314 g/mol  logS: -4.76587  SlogP: 3.8466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0124518  Sterimol/B1: 2.23491  Sterimol/B2: 2.54451  Sterimol/B3: 2.89505
  Sterimol/B4: 6.69766  Sterimol/L: 15.7027 
 
 Surface and Volume Properties
  Accessible surface: 464.414  Positive charged surface: 216.071  Negative charged surface: 237.272  Volume: 233
  Hydrophobic surface: 286.652  Hydrophilic surface: 177.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.