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PUBCHEM-ZINC05606126

 MMsINC code: MMs03322880
Type: Neutral
Formula: C12H10N4O3S
SMILES:   SC=1NC(=O)C(=CN=1)\C=N\Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H10N4O3S/c17-10-8(5-13-12(20)15-10)6-14-16-9-3-1-7(2-4-9)11(18)19/h1-6,16H,(H,18,19)(H2,13,15,17,20)/b14-6+

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Potential Energy
Epot(MMFF94)=34.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.303 g/mol  logS: -3.33848  SlogP: 1.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.67182e-07  Sterimol/B1: 2.18362  Sterimol/B2: 2.18638  Sterimol/B3: 3.16184
  Sterimol/B4: 5.73362  Sterimol/L: 17.2089 
 
 Surface and Volume Properties
  Accessible surface: 502.57  Positive charged surface: 281.097  Negative charged surface: 221.473  Volume: 247.375
  Hydrophobic surface: 214.887  Hydrophilic surface: 287.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03322881
PUBCHEM-ZINC05606126