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PUBCHEM-ZINC00335255

 MMsINC code: MMs02657617
Type: Neutral
Formula: C6H7NOS
SMILES:   s1cccc1C(=O)NC
InChI:   InChI=1/C6H7NOS/c1-7-6(8)5-3-2-4-9-5/h2-4H,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.24242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.33768  SlogP: 1.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148848  Sterimol/B1: 2.37466  Sterimol/B2: 2.37544  Sterimol/B3: 3.63027
  Sterimol/B4: 3.63123  Sterimol/L: 10.5765 
 
 Surface and Volume Properties
  Accessible surface: 311.793  Positive charged surface: 176.807  Negative charged surface: 134.986  Volume: 130.25
  Hydrophobic surface: 258.863  Hydrophilic surface: 52.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.