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ENAMINE-ZINC03478486

 MMsINC code: MMs01464728
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(NCC(OCc1ccc(cc1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-13-3-7-15(8-4-13)12-22-17(19)11-18-23(20,21)16-9-5-14(2)6-10-16/h3-10,18H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.34677  SlogP: 2.59154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542081  Sterimol/B1: 3.23711  Sterimol/B2: 3.49093  Sterimol/B3: 4.10526
  Sterimol/B4: 7.15419  Sterimol/L: 18.0061 
 
 Surface and Volume Properties
  Accessible surface: 611.694  Positive charged surface: 338.933  Negative charged surface: 272.761  Volume: 309.375
  Hydrophobic surface: 480.118  Hydrophilic surface: 131.576
 
 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.