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CHEMDIV-ZINC00315583

 MMsINC code: MMs00849406
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(C)C)=O)c1ccccc1
InChI:   InChI=1/C17H19NO4S/c1-13(2)12-22-17(19)14-8-10-15(11-9-14)18-23(20,21)16-6-4-3-5-7-16/h3-11,13,18H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.1592  SlogP: 3.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893044  Sterimol/B1: 3.4296  Sterimol/B2: 3.64628  Sterimol/B3: 4.78847
  Sterimol/B4: 5.8976  Sterimol/L: 16.351 
 
 Surface and Volume Properties
  Accessible surface: 580.364  Positive charged surface: 334.123  Negative charged surface: 246.241  Volume: 308.75
  Hydrophobic surface: 423.104  Hydrophilic surface: 157.26
 
 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.