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IBS-ZINC02288678

 MMsINC code: MMs01824442
Type: Ionized
Formula: C20H18N2O6S3-2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(CCCCCC(
=O)[O-])C1=S
InChI:   InChI=1/C20H20N2O6S3/c21-31(26,27)15-8-5-13(6-9-15)16-10-7-14(28-16)12-17-19(25)22(20(29)30-17)11-3-1-2-4-18(23)24/h5-10,12H,1-4,11H2,(H3,21,23,24,26,27)/p-2/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.57 g/mol  logS: -7.37922  SlogP: 2.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314542  Sterimol/B1: 4.17242  Sterimol/B2: 4.69901  Sterimol/B3: 4.77382
  Sterimol/B4: 6.6582  Sterimol/L: 23.3186 
 
 Surface and Volume Properties
  Accessible surface: 742.091  Positive charged surface: 330.025  Negative charged surface: 412.066  Volume: 403.5
  Hydrophobic surface: 405.832  Hydrophilic surface: 336.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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:


MMs01824441
IBS-ZINC02288678