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APOLLO-ZINC02170049

 MMsINC code: MMs00051020
Type: Neutral
Formula: C7H9NOS
SMILES:   S(CCO)c1ncccc1
InChI:   InChI=1/C7H9NOS/c9-5-6-10-7-3-1-2-4-8-7/h1-4,9H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.25686  SlogP: 1.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193033  Sterimol/B1: 2.37409  Sterimol/B2: 2.37606  Sterimol/B3: 3.1576
  Sterimol/B4: 4.68861  Sterimol/L: 12.1869 
 
 Surface and Volume Properties
  Accessible surface: 349.147  Positive charged surface: 235.684  Negative charged surface: 113.463  Volume: 149.875
  Hydrophobic surface: 252.153  Hydrophilic surface: 96.994
 
 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.