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PUBCHEM-ZINC05649382

 MMsINC code: MMs03335461
Type: Neutral
Formula: C17H11ClN2O3S
SMILES:   Clc1cc(ccc1)C(Oc1cc(ccc1)\C=C/1\SC(=NC\1=O)N)=O
InChI:   InChI=1/C17H11ClN2O3S/c18-12-5-2-4-11(9-12)16(22)23-13-6-1-3-10(7-13)8-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-8+

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Potential Energy
Epot(MMFF94)=81.5288 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: 0.0517385  Sterimol/B1: 2.29929  Sterimol/B2: 2.39661  Sterimol/B3: 4.69319
  Sterimol/B4: 6.84574  Sterimol/L: 18.3933 
 
 Surface and Volume Properties
  Accessible surface: 582.341  Positive charged surface: 270.256  Negative charged surface: 312.084  Volume: 306.25
  Hydrophobic surface: 376.994  Hydrophilic surface: 205.347
 
 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.