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MAYBRIDGE-ZINC04271723

 MMsINC code: MMs02162656
Type: Neutral
Formula: C8H7NOS
SMILES:   s1c2ncccc2cc1CO
InChI:   InChI=1/C8H7NOS/c10-5-7-4-6-2-1-3-9-8(6)11-7/h1-4,10H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -2.31561  SlogP: 2.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278757  Sterimol/B1: 2.40269  Sterimol/B2: 2.74159  Sterimol/B3: 3.18291
  Sterimol/B4: 4.51712  Sterimol/L: 11.4683 
 
 Surface and Volume Properties
  Accessible surface: 341.08  Positive charged surface: 197.577  Negative charged surface: 137.681  Volume: 150.75
  Hydrophobic surface: 251.241  Hydrophilic surface: 89.839
 
 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.