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PUBCHEM-ZINC02020149

 MMsINC code: MMs02855626
Type: Neutral
Formula: C6H7NOS
SMILES:   s1ccnc1C(=O)CC
InChI:   InChI=1/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -0.60037  SlogP: 1.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294419  Sterimol/B1: 2.37574  Sterimol/B2: 2.3773  Sterimol/B3: 3.40714
  Sterimol/B4: 3.62913  Sterimol/L: 10.7445 
 
 Surface and Volume Properties
  Accessible surface: 309.204  Positive charged surface: 178.654  Negative charged surface: 130.55  Volume: 130.125
  Hydrophobic surface: 228.726  Hydrophilic surface: 80.478
 
 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.