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PUBCHEM-ZINC06524873

 MMsINC code: MMs03782920
Type: Neutral
Formula: C8H11N3O2S2
SMILES:   S1C(SCC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C8H11N3O2S2/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.4416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.327 g/mol  logS: -2.19934  SlogP: 0.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818644  Sterimol/B1: 2.68937  Sterimol/B2: 3.28795  Sterimol/B3: 4.32342
  Sterimol/B4: 4.59337  Sterimol/L: 13.0894 
 
 Surface and Volume Properties
  Accessible surface: 411.474  Positive charged surface: 264.529  Negative charged surface: 146.944  Volume: 203.75
  Hydrophobic surface: 187.805  Hydrophilic surface: 223.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.