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PUBCHEM-ZINC02920537

 MMsINC code: MMs02959756
Type: Neutral
Formula: C28H21ClN2O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3cc(ccc3)C(O)=O)\C2=O)=NC(
C)=C1C(OCC)=O
InChI:   InChI=1/C28H21ClN2O6S/c1-3-36-27(35)23-15(2)30-28-31(24(23)19-9-4-5-10-20(19)29)25(32)22(38-28)14-18-11-12-21(37-18)16-7-6-8-17(13-16)26(33)34/h4-14,24H,3H2,1-2H3,(H,33,34)/b22-14-/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.003 g/mol  logS: -9.17032  SlogP: 6.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440944  Sterimol/B1: 3.5273  Sterimol/B2: 4.7981  Sterimol/B3: 5.06933
  Sterimol/B4: 7.78317  Sterimol/L: 20.791 
 
 Surface and Volume Properties
  Accessible surface: 795.015  Positive charged surface: 415.708  Negative charged surface: 379.306  Volume: 477
  Hydrophobic surface: 582.425  Hydrophilic surface: 212.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02959757
PUBCHEM-ZINC02920537