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PUBCHEM-ZINC05632646

 MMsINC code: MMs03330086
Type: Neutral
Formula: C17H11ClN2O3S
SMILES:   Clc1ccc(cc1)C(Oc1cc(ccc1)\C=C\1/SC(=NC/1=O)N)=O
InChI:   InChI=1/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9-

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Potential Energy
Epot(MMFF94)=84.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.805 g/mol  logS: -6.13977  SlogP: 3.4882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907894  Sterimol/B1: 2.52993  Sterimol/B2: 2.81932  Sterimol/B3: 4.54238
  Sterimol/B4: 9.95115  Sterimol/L: 16.2782 
 
 Surface and Volume Properties
  Accessible surface: 589.547  Positive charged surface: 272.673  Negative charged surface: 316.874  Volume: 305.875
  Hydrophobic surface: 381.016  Hydrophilic surface: 208.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.