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PUBCHEM-ZINC03075777

 MMsINC code: MMs02990139
Type: Neutral
Formula: C13H11N2OS+
SMILES:   s1c2[n+](cccn2)c(OC)c1-c1ccccc1
InChI:   InChI=1/C13H11N2OS/c1-16-12-11(10-6-3-2-4-7-10)17-13-14-8-5-9-15(12)13/h2-9H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -4.44503  SlogP: 2.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203808  Sterimol/B1: 2.2703  Sterimol/B2: 2.45564  Sterimol/B3: 3.06511
  Sterimol/B4: 6.85536  Sterimol/L: 13.909 
 
 Surface and Volume Properties
  Accessible surface: 431.6  Positive charged surface: 266.093  Negative charged surface: 165.508  Volume: 225.375
  Hydrophobic surface: 379.759  Hydrophilic surface: 51.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.