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PUBCHEM-ZINC06489042

 MMsINC code: MMs03763763
Type: Ionized
Formula: C28H19Cl2N2O6S-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(
N=2)C)c2ccc(Cl)cc2)C/1=O
InChI:   InChI=1/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)15-4-7-17(29)8-5-15)25(33)22(39-28)13-18-9-11-21(38-18)16-6-10-20(30)19(12-16)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/p-1/b22-13+/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.44 g/mol  logS: -10.1651  SlogP: 5.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19897  Sterimol/B1: 2.80571  Sterimol/B2: 3.0401  Sterimol/B3: 8.85317
  Sterimol/B4: 10.3873  Sterimol/L: 15.9555 
 
 Surface and Volume Properties
  Accessible surface: 792.525  Positive charged surface: 358.329  Negative charged surface: 434.195  Volume: 493.625
  Hydrophobic surface: 620.338  Hydrophilic surface: 172.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03763762
PUBCHEM-ZINC06489042