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NCID-ZINC05545721

 MMsINC code: MMs02473797
Type: Neutral
Formula: C18H8Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1N1C(=O)C(=O)C(=C(O)C1=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C18H8Cl2N2O4S/c19-8-5-6-9(20)11(7-8)22-17(25)14(23)13(15(24)18(22)26)16-21-10-3-1-2-4-12(10)27-16/h1-7,23H

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Potential Energy
Epot(MMFF94)=112.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.244 g/mol  logS: -6.29138  SlogP: 4.0147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401152  Sterimol/B1: 2.97552  Sterimol/B2: 4.68645  Sterimol/B3: 4.79533
  Sterimol/B4: 5.58427  Sterimol/L: 18.3527 
 
 Surface and Volume Properties
  Accessible surface: 599.327  Positive charged surface: 237.181  Negative charged surface: 362.146  Volume: 328.75
  Hydrophobic surface: 447.115  Hydrophilic surface: 152.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02473798
NCID-ZINC05545721