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CHEMDIV-ZINC07005183

 MMsINC code: MMs01070652
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(N(Cc1occc1)C)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C17H18N2O5S/c1-12-9-16(24-18-12)13-6-7-15(22-3)17(10-13)25(20,21)19(2)11-14-5-4-8-23-14/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.22321  SlogP: 3.33872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175404  Sterimol/B1: 4.26201  Sterimol/B2: 4.89105  Sterimol/B3: 4.90345
  Sterimol/B4: 5.98097  Sterimol/L: 15.1865 
 
 Surface and Volume Properties
  Accessible surface: 567.275  Positive charged surface: 341.338  Negative charged surface: 225.937  Volume: 324.125
  Hydrophobic surface: 469.812  Hydrophilic surface: 97.463
 
 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.