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PUBCHEM-ZINC00334146

 MMsINC code: MMs02657272
Type: Neutral
Formula: C6H7NOS
SMILES:   s1ccc(C)c1NC=O
InChI:   InChI=1/C6H7NOS/c1-5-2-3-9-6(5)7-4-8/h2-4H,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.60873  SlogP: 1.62482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262275  Sterimol/B1: 1.969  Sterimol/B2: 2.1802  Sterimol/B3: 2.5118
  Sterimol/B4: 6.03385  Sterimol/L: 9.60252 
 
 Surface and Volume Properties
  Accessible surface: 305.736  Positive charged surface: 175.429  Negative charged surface: 130.306  Volume: 129.125
  Hydrophobic surface: 230.666  Hydrophilic surface: 75.07
 
 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.