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PUBCHEM-ZINC06525136

 MMsINC code: MMs03783142
Type: Neutral
Formula: C12H9Cl2N5S
SMILES:   Clc1cc(Cl)ccc1CSC1=NC(=NC2=NC=NC12)N
InChI:   InChI=1/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-11-9-10(17-5-16-9)18-12(15)19-11/h1-3,5,9H,4H2,(H2,15,16,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.211 g/mol  logS: -5.88839  SlogP: 3.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085876  Sterimol/B1: 2.34795  Sterimol/B2: 4.49682  Sterimol/B3: 5.51836
  Sterimol/B4: 5.63505  Sterimol/L: 15.3111 
 
 Surface and Volume Properties
  Accessible surface: 515.227  Positive charged surface: 255.53  Negative charged surface: 259.696  Volume: 261.5
  Hydrophobic surface: 297.801  Hydrophilic surface: 217.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.