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CHEMBRIDGE-ZINC04675190

 MMsINC code: MMs00775928
Type: Neutral
Formula: C18H14Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1\C=C\C(=O)NC(=S)Nc1cccc(C(O)=O)c1C
InChI:   InChI=1/C18H14Cl2N2O3S/c1-10-13(17(24)25)3-2-4-15(10)21-18(26)22-16(23)8-6-11-5-7-12(19)9-14(11)20/h2-9H,1H3,(H,24,25)(H2,21,22,23,26)/b8-6+

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Potential Energy
Epot(MMFF94)=141.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.293 g/mol  logS: -6.92263  SlogP: 4.52642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174007  Sterimol/B1: 2.11919  Sterimol/B2: 3.12131  Sterimol/B3: 3.21851
  Sterimol/B4: 6.62856  Sterimol/L: 21.1846 
 
 Surface and Volume Properties
  Accessible surface: 632.017  Positive charged surface: 268.991  Negative charged surface: 363.026  Volume: 342.125
  Hydrophobic surface: 440.043  Hydrophilic surface: 191.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00775929
CHEMBRIDGE-ZINC04675190