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ASINEX-ZINC02951066

 MMsINC code: MMs00281852
Type: Neutral
Formula: C13H15NO3S
SMILES:   S(=O)(=O)(NCCOC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H15NO3S/c1-17-9-8-14-18(15,16)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -3.24338  SlogP: 1.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141782  Sterimol/B1: 2.52592  Sterimol/B2: 3.31769  Sterimol/B3: 5.7606
  Sterimol/B4: 6.2131  Sterimol/L: 14.5537 
 
 Surface and Volume Properties
  Accessible surface: 489.292  Positive charged surface: 300.766  Negative charged surface: 178.595  Volume: 243
  Hydrophobic surface: 401.575  Hydrophilic surface: 87.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.