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PUBCHEM-ZINC06524257

 MMsINC code: MMs03782346
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+/m0/s1

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Potential Energy
Epot(MMFF94)=36.9085 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: 0.059911  Sterimol/B1: 2.61593  Sterimol/B2: 3.40906  Sterimol/B3: 4.13476
  Sterimol/B4: 5.18639  Sterimol/L: 12.9371 
 
 Surface and Volume Properties
  Accessible surface: 425.889  Positive charged surface: 245.512  Negative charged surface: 180.377  Volume: 208.5
  Hydrophobic surface: 212.232  Hydrophilic surface: 213.657
 
 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.