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NCID-ZINC01755744

 MMsINC code: MMs02364508
Type: Neutral
Formula: C7H9NOS
SMILES:   s1cccc1\C=N\CCO
InChI:   InChI=1/C7H9NOS/c9-4-3-8-6-7-2-1-5-10-7/h1-2,5-6,9H,3-4H2/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.08989  SlogP: 1.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449212  Sterimol/B1: 2.65469  Sterimol/B2: 3.2981  Sterimol/B3: 3.32658
  Sterimol/B4: 3.73281  Sterimol/L: 11.7713 
 
 Surface and Volume Properties
  Accessible surface: 359.285  Positive charged surface: 221.281  Negative charged surface: 138.004  Volume: 150.5
  Hydrophobic surface: 287.776  Hydrophilic surface: 71.509
 
 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.