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PUBCHEM-ZINC05508941

 MMsINC code: MMs03291078
Type: Neutral
Formula: C7H9NOS
SMILES:   s1cccc1C(=O)N(C)C
InChI:   InChI=1/C7H9NOS/c1-8(2)7(9)6-4-3-5-10-6/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.23169  SlogP: 1.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308667  Sterimol/B1: 2.38609  Sterimol/B2: 2.42905  Sterimol/B3: 3.29189
  Sterimol/B4: 4.0461  Sterimol/L: 10.7229 
 
 Surface and Volume Properties
  Accessible surface: 331.447  Positive charged surface: 211.442  Negative charged surface: 120.005  Volume: 147.625
  Hydrophobic surface: 293.637  Hydrophilic surface: 37.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.