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PUBCHEM-ZINC06489045

 MMsINC code: MMs03763766
Type: Neutral
Formula: C28H20Cl2N2O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C/c3oc(cc3)-c3cc(C(O)=O)c(Cl)cc3)\C2=O)
=NC(C)=C1C(OCC)=O
InChI:   InChI=1/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)17-6-4-5-7-19(17)29)25(33)22(39-28)13-16-9-11-21(38-16)15-8-10-20(30)18(12-15)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/b22-13+/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=103.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.448 g/mol  logS: -9.90461  SlogP: 6.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148416  Sterimol/B1: 4.56528  Sterimol/B2: 4.7004  Sterimol/B3: 5.23973
  Sterimol/B4: 8.693  Sterimol/L: 17.2174 
 
 Surface and Volume Properties
  Accessible surface: 776.023  Positive charged surface: 394.366  Negative charged surface: 381.657  Volume: 494.375
  Hydrophobic surface: 584.476  Hydrophilic surface: 191.547
 
 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


MMs03763767
PUBCHEM-ZINC06489045