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PUBCHEM-ZINC03608735

 MMsINC code: MMs03021047
Type: Neutral
Formula: C9H13N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)C(N)=N)C
InChI:   InChI=1/C9H13N3O3S/c1-16(14,15)12-7-4-2-3-6(5-7)8(13)9(10)11/h2-5,8,12-13H,1H3,(H3,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -1.4732  SlogP: 0.12297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129629  Sterimol/B1: 2.59037  Sterimol/B2: 3.3739  Sterimol/B3: 4.31788
  Sterimol/B4: 5.32833  Sterimol/L: 12.1459 
 
 Surface and Volume Properties
  Accessible surface: 428.851  Positive charged surface: 237.074  Negative charged surface: 191.777  Volume: 207.5
  Hydrophobic surface: 188.407  Hydrophilic surface: 240.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.