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APOLLO-ZINC02555983

 MMsINC code: MMs00053274
Type: Neutral
Formula: C11H15NO2S
SMILES:   S(C)c1ncccc1C(OCCCC)=O
InChI:   InChI=1/C11H15NO2S/c1-3-4-8-14-11(13)9-6-5-7-12-10(9)15-2/h5-7H,3-4,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -2.88533  SlogP: 2.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178837  Sterimol/B1: 2.37667  Sterimol/B2: 2.38402  Sterimol/B3: 4.8439
  Sterimol/B4: 4.94716  Sterimol/L: 14.8833 
 
 Surface and Volume Properties
  Accessible surface: 464.812  Positive charged surface: 323.415  Negative charged surface: 141.397  Volume: 221.625
  Hydrophobic surface: 374.987  Hydrophilic surface: 89.825
 
 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.