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CHEMDIV-ZINC06810473

 MMsINC code: MMs01038157
Type: Neutral
Formula: C13H8Cl2N4OS2
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1sc2cc(Cl)ccc2n1
InChI:   InChI=1/C13H8Cl2N4OS2/c1-21-12-16-5-7(15)10(18-12)11(20)19-13-17-8-3-2-6(14)4-9(8)22-13/h2-5H,1H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=49.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.272 g/mol  logS: -6.78922  SlogP: 4.3673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00247241  Sterimol/B1: 2.37496  Sterimol/B2: 2.37515  Sterimol/B3: 2.63071
  Sterimol/B4: 7.24178  Sterimol/L: 18.5481 
 
 Surface and Volume Properties
  Accessible surface: 560.342  Positive charged surface: 248.562  Negative charged surface: 311.78  Volume: 292.375
  Hydrophobic surface: 415.322  Hydrophilic surface: 145.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.