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IFLAB-ZINC00081508

 MMsINC code: MMs01973298
Type: Neutral
Formula: C10H8Cl2N2S
SMILES:   Clc1cc(cc(Cl)c1)Cc1sc(nc1)N
InChI:   InChI=1/C10H8Cl2N2S/c11-7-1-6(2-8(12)4-7)3-9-5-14-10(13)15-9/h1-2,4-5H,3H2,(H2,13,14)

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Potential Energy
Epot(MMFF94)=19.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.16 g/mol  logS: -4.00156  SlogP: 3.62287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148548  Sterimol/B1: 3.25155  Sterimol/B2: 4.02102  Sterimol/B3: 4.50052
  Sterimol/B4: 5.20556  Sterimol/L: 12.1632 
 
 Surface and Volume Properties
  Accessible surface: 436.235  Positive charged surface: 192.92  Negative charged surface: 243.314  Volume: 213.625
  Hydrophobic surface: 337.007  Hydrophilic surface: 99.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.