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CHEMSTAR-ZINC04525225

 MMsINC code: MMs01114922
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1cccc1CC(=O)NCCO
InChI:   InChI=1/C8H11NO2S/c10-4-3-9-8(11)6-7-2-1-5-12-7/h1-2,5,10H,3-4,6H2,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.19661  SlogP: 0.39907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692369  Sterimol/B1: 2.27826  Sterimol/B2: 3.09208  Sterimol/B3: 3.44145
  Sterimol/B4: 4.22648  Sterimol/L: 13.206 
 
 Surface and Volume Properties
  Accessible surface: 398.253  Positive charged surface: 254.575  Negative charged surface: 143.678  Volume: 172.25
  Hydrophobic surface: 305.077  Hydrophilic surface: 93.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.