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CHEMDIV-ZINC04373853

 MMsINC code: MMs00935175
Type: Neutral
Formula: C20H19NO6S
SMILES:   S1(=O)(=O)CC(NC(=O)c2c3cc(OC(=O)C)c4c(c3oc2C)cccc4)CC1
InChI:   InChI=1/C20H19NO6S/c1-11-18(20(23)21-13-7-8-28(24,25)10-13)16-9-17(27-12(2)22)14-5-3-4-6-15(14)19(16)26-11/h3-6,9,13H,7-8,10H2,1-2H3,(H,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -5.98291  SlogP: 2.73662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376572  Sterimol/B1: 2.47169  Sterimol/B2: 3.2849  Sterimol/B3: 3.74842
  Sterimol/B4: 10.1492  Sterimol/L: 17.4559 
 
 Surface and Volume Properties
  Accessible surface: 645.065  Positive charged surface: 335.634  Negative charged surface: 295.838  Volume: 349.125
  Hydrophobic surface: 486.182  Hydrophilic surface: 158.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.