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OTAVA-ZINC05234701

 MMsINC code: MMs02589706
Type: Neutral
Formula: C14H23NO4S
SMILES:   S(=O)(=O)(NCCOCCO)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C14H23NO4S/c1-10-9-11(2)13(4)14(12(10)3)20(17,18)15-5-7-19-8-6-16/h9,15-16H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.407 g/mol  logS: -2.43174  SlogP: 1.20748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18088  Sterimol/B1: 2.44831  Sterimol/B2: 2.98363  Sterimol/B3: 6.66357
  Sterimol/B4: 6.69758  Sterimol/L: 14.1292 
 
 Surface and Volume Properties
  Accessible surface: 548.495  Positive charged surface: 373.868  Negative charged surface: 174.627  Volume: 286.125
  Hydrophobic surface: 431.095  Hydrophilic surface: 117.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.