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PUBCHEM-ZINC01995394

 MMsINC code: MMs02838630
Type: Neutral
Formula: C8H11NOS
SMILES:   S(Cc1ccncc1)CCO
InChI:   InChI=1/C8H11NOS/c10-5-6-11-7-8-1-3-9-4-2-8/h1-4,10H,5-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -0.88964  SlogP: 1.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634959  Sterimol/B1: 2.43093  Sterimol/B2: 2.83102  Sterimol/B3: 2.91672
  Sterimol/B4: 4.81368  Sterimol/L: 13.0626 
 
 Surface and Volume Properties
  Accessible surface: 381.107  Positive charged surface: 286.178  Negative charged surface: 94.9291  Volume: 166.75
  Hydrophobic surface: 276.207  Hydrophilic surface: 104.9
 
 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.