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PUBCHEM-ZINC05412073

 MMsINC code: MMs03260673
Type: Neutral
Formula: C10H13N3OS
SMILES:   S\C(=N/N=C(/C(O)c1ccccc1)\C)\N
InChI:   InChI=1/C10H13N3OS/c1-7(12-13-10(11)15)9(14)8-5-3-2-4-6-8/h2-6,9,14H,1H3,(H3,11,13,15)/b12-7-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.3 g/mol  logS: -3.11905  SlogP: 1.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100041  Sterimol/B1: 2.43149  Sterimol/B2: 2.72098  Sterimol/B3: 4.68297
  Sterimol/B4: 6.8556  Sterimol/L: 13.2326 
 
 Surface and Volume Properties
  Accessible surface: 446.608  Positive charged surface: 249.46  Negative charged surface: 197.149  Volume: 213
  Hydrophobic surface: 262.179  Hydrophilic surface: 184.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.