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PUBCHEM-ZINC00334349

 MMsINC code: MMs02657332
Type: Neutral
Formula: C11H7NOS
SMILES:   s1c2[n+]([O-])cc3c(c2cc1)cccc3
InChI:   InChI=1/C11H7NOS/c13-12-7-8-3-1-2-4-9(8)10-5-6-14-11(10)12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.249 g/mol  logS: -4.60284  SlogP: 2.6879  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.08933e-07  Sterimol/B1: 2.18173  Sterimol/B2: 2.18827  Sterimol/B3: 3.61856
  Sterimol/B4: 5.54386  Sterimol/L: 11.3454 
 
 Surface and Volume Properties
  Accessible surface: 369.582  Positive charged surface: 125.836  Negative charged surface: 226.851  Volume: 180.375
  Hydrophobic surface: 330.168  Hydrophilic surface: 39.414
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.