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PUBCHEM-ZINC01416702

 MMsINC code: MMs02803745
Type: Neutral
Formula: C19H16ClNO3S2
SMILES:   Clc1cc(cc(OC)c1OC)\C=C/1\SC(=S)N(c2ccccc2C)C\1=O
InChI:   InChI=1/C19H16ClNO3S2/c1-11-6-4-5-7-14(11)21-18(22)16(26-19(21)25)10-12-8-13(20)17(24-3)15(9-12)23-2/h4-10H,1-3H3/b16-10-

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Potential Energy
Epot(MMFF94)=142.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -7.05733  SlogP: 5.07142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486313  Sterimol/B1: 2.47391  Sterimol/B2: 3.70923  Sterimol/B3: 6.16585
  Sterimol/B4: 6.22356  Sterimol/L: 18.1888 
 
 Surface and Volume Properties
  Accessible surface: 628.521  Positive charged surface: 337.801  Negative charged surface: 290.72  Volume: 356.875
  Hydrophobic surface: 498.897  Hydrophilic surface: 129.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.