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PUBCHEM-ZINC02992315

 MMsINC code: MMs02976403
Type: Neutral
Formula: C28H22Cl2N2O5S
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccccc2OC)C\1=O
InChI:   InChI=1/C28H22Cl2N2O5S/c1-4-36-27(34)23-15(2)31-28-32(25(23)18-8-5-6-11-20(18)35-3)26(33)22(38-28)14-16-12-13-21(37-16)17-9-7-10-19(29)24(17)30/h5-14,25H,4H2,1-3H3/b22-14-/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=105.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.465 g/mol  logS: -9.98559  SlogP: 7.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922629  Sterimol/B1: 2.51851  Sterimol/B2: 5.37218  Sterimol/B3: 5.88977
  Sterimol/B4: 6.75056  Sterimol/L: 21.4546 
 
 Surface and Volume Properties
  Accessible surface: 806.244  Positive charged surface: 445.202  Negative charged surface: 361.042  Volume: 491.25
  Hydrophobic surface: 698.826  Hydrophilic surface: 107.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.