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CHEMDIV-ZINC02339185

 MMsINC code: MMs00874084
Type: Ionized
Formula: C20H19N2O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C=1Oc2c(cc(cc2C)C)C(=O)C
=1
InChI:   InChI=1/C20H20N2O5S/c1-12-9-13(2)19-16(10-12)17(23)11-18(27-19)20(24)22-8-7-14-3-5-15(6-4-14)28(21,25)26/h3-6,9-11H,7-8H2,1-2H3,(H3,21,22,24,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -5.66792  SlogP: 2.09291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264515  Sterimol/B1: 3.57699  Sterimol/B2: 3.72025  Sterimol/B3: 3.7537
  Sterimol/B4: 6.36789  Sterimol/L: 20.984 
 
 Surface and Volume Properties
  Accessible surface: 666.093  Positive charged surface: 341.52  Negative charged surface: 324.573  Volume: 358.75
  Hydrophobic surface: 473.94  Hydrophilic surface: 192.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00874083
CHEMDIV-ZINC02339185