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PUBCHEM-ZINC02062202

 MMsINC code: MMs02867969
Type: Neutral
Formula: C28H21ClN2O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3ccccc3C(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)19-10-6-7-11-20(19)29)25(32)22(38-28)14-16-12-13-21(37-16)17-8-4-5-9-18(17)26(33)34/h4-14,24H,3H2,1-2H3,(H,33,34)/b22-14-/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2317 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: 0.0635956  Sterimol/B1: 2.90997  Sterimol/B2: 4.23456  Sterimol/B3: 5.56997
  Sterimol/B4: 6.95156  Sterimol/L: 19.9846 
 
 Surface and Volume Properties
  Accessible surface: 783.207  Positive charged surface: 427.643  Negative charged surface: 355.565  Volume: 476
  Hydrophobic surface: 600.532  Hydrophilic surface: 182.675
 
 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


MMs02867970
PUBCHEM-ZINC02062202