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ENAMINE-ZINC03485030

 MMsINC code: MMs01467913
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C17H19NO4S/c1-13-4-6-14(7-5-13)12-22-17(19)15-8-10-16(11-9-15)23(20,21)18(2)3/h4-11H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.92199  SlogP: 2.86872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512776  Sterimol/B1: 2.60814  Sterimol/B2: 3.80561  Sterimol/B3: 3.97051
  Sterimol/B4: 6.80492  Sterimol/L: 18.1398 
 
 Surface and Volume Properties
  Accessible surface: 598.831  Positive charged surface: 367.191  Negative charged surface: 231.64  Volume: 311.875
  Hydrophobic surface: 500.646  Hydrophilic surface: 98.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.