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APOLLO-ZINC02169322

 MMsINC code: MMs00050980
Type: Neutral
Formula: C7H7NOS
SMILES:   s1cccc1CCN=C=O
InChI:   InChI=1/C7H7NOS/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.205 g/mol  logS: -1.12737  SlogP: 1.62637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.078696  Sterimol/B1: 2.50887  Sterimol/B2: 2.52121  Sterimol/B3: 3.08586
  Sterimol/B4: 4.5661  Sterimol/L: 11.9861 
 
 Surface and Volume Properties
  Accessible surface: 343.469  Positive charged surface: 182.59  Negative charged surface: 160.879  Volume: 144.5
  Hydrophobic surface: 241.596  Hydrophilic surface: 101.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.