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CHEMBRIDGE-ZINC03909038

 MMsINC code: MMs00757554
Type: Neutral
Formula: C13H10Cl2N2O2S
SMILES:   Clc1sc(Cl)cc1/C(=N/Nc1ccc(cc1)C(O)=O)/C
InChI:   InChI=1/C13H10Cl2N2O2S/c1-7(10-6-11(14)20-12(10)15)16-17-9-4-2-8(3-5-9)13(18)19/h2-6,17H,1H3,(H,18,19)/b16-7-

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Potential Energy
Epot(MMFF94)=68.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.207 g/mol  logS: -5.02732  SlogP: 4.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432101  Sterimol/B1: 2.11162  Sterimol/B2: 2.82736  Sterimol/B3: 4.8604
  Sterimol/B4: 8.24624  Sterimol/L: 15.07 
 
 Surface and Volume Properties
  Accessible surface: 531.726  Positive charged surface: 210.386  Negative charged surface: 321.339  Volume: 270.5
  Hydrophobic surface: 422.784  Hydrophilic surface: 108.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00757555
CHEMBRIDGE-ZINC03909038