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ASINEX-ZINC02183551

 MMsINC code: MMs00264670
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1cccc1CC(=O)NCCOC
InChI:   InChI=1/C9H13NO2S/c1-12-5-4-10-9(11)7-8-3-2-6-13-8/h2-3,6H,4-5,7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.54179  SlogP: 1.05317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542761  Sterimol/B1: 2.50279  Sterimol/B2: 2.86252  Sterimol/B3: 3.59539
  Sterimol/B4: 4.55985  Sterimol/L: 14.7167 
 
 Surface and Volume Properties
  Accessible surface: 430.948  Positive charged surface: 297.13  Negative charged surface: 133.818  Volume: 192.375
  Hydrophobic surface: 379.608  Hydrophilic surface: 51.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.