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CHEMDIV-ZINC00205949

 MMsINC code: MMs00839636
Type: Neutral
Formula: C12H10Cl2N2OS
SMILES:   Clc1cc(Nc2sc(C(=O)C)c(n2)C)ccc1Cl
InChI:   InChI=1/C12H10Cl2N2OS/c1-6-11(7(2)17)18-12(15-6)16-8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=51.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.197 g/mol  logS: -4.72373  SlogP: 4.70452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293742  Sterimol/B1: 2.5581  Sterimol/B2: 2.56048  Sterimol/B3: 3.73338
  Sterimol/B4: 6.21276  Sterimol/L: 15.4793 
 
 Surface and Volume Properties
  Accessible surface: 482.422  Positive charged surface: 207.862  Negative charged surface: 274.56  Volume: 248.125
  Hydrophobic surface: 418.436  Hydrophilic surface: 63.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.