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PUBCHEM-ZINC06524225

 MMsINC code: MMs03782314
Type: Neutral
Formula: C8H10ClN3O3S
SMILES:   ClC1=CN(C2OC(SC2)CO)C(=O)N=C1N
InChI:   InChI=1/C8H10ClN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=44.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.705 g/mol  logS: -2.18093  SlogP: 0.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108657  Sterimol/B1: 2.54668  Sterimol/B2: 2.79239  Sterimol/B3: 4.28267
  Sterimol/B4: 4.47272  Sterimol/L: 12.8734 
 
 Surface and Volume Properties
  Accessible surface: 424.217  Positive charged surface: 244.702  Negative charged surface: 179.515  Volume: 207.75
  Hydrophobic surface: 215.115  Hydrophilic surface: 209.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.