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PUBCHEM-ZINC05178758

 MMsINC code: MMs03220997
Type: Neutral
Formula: C5H11N3O2S
SMILES:   S(C(CCN)C(O)=O)C(N)=N
InChI:   InChI=1/C5H11N3O2S/c6-2-1-3(4(9)10)11-5(7)8/h3H,1-2,6H2,(H3,7,8)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.228 g/mol  logS: -1.00667  SlogP: -0.58493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114699  Sterimol/B1: 2.88685  Sterimol/B2: 2.91252  Sterimol/B3: 4.03103
  Sterimol/B4: 4.10763  Sterimol/L: 11.2039 
 
 Surface and Volume Properties
  Accessible surface: 359.106  Positive charged surface: 255.09  Negative charged surface: 104.016  Volume: 155.875
  Hydrophobic surface: 77.0573  Hydrophilic surface: 282.0487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.