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ACROSORGANICS-ZINC00066150

 MMsINC code: MMs00003698
Type: Neutral
Formula: C7H5NOS
SMILES:   s1c2c(nc1O)cccc2
InChI:   InChI=1/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.189 g/mol  logS: -2.30978  SlogP: 2.0019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702441  Sterimol/B1: 2.11401  Sterimol/B2: 2.35444  Sterimol/B3: 3.09652
  Sterimol/B4: 4.76871  Sterimol/L: 10.3474 
 
 Surface and Volume Properties
  Accessible surface: 312.451  Positive charged surface: 146.99  Negative charged surface: 165.461  Volume: 130.875
  Hydrophobic surface: 216.721  Hydrophilic surface: 95.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.