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ALFAAESAR-ZINC02571368

 MMsINC code: MMs00023932
Type: Neutral
Formula: C6H6N4O2S
SMILES:   S(C)C1=NC(=O)c2[nH]c(O)nc2N1
InChI:   InChI=1/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-20.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.206 g/mol  logS: -2.54748  SlogP: 0.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139722  Sterimol/B1: 2.37124  Sterimol/B2: 2.37781  Sterimol/B3: 3.74016
  Sterimol/B4: 4.23102  Sterimol/L: 12.7687 
 
 Surface and Volume Properties
  Accessible surface: 360.211  Positive charged surface: 200.149  Negative charged surface: 160.062  Volume: 155.625
  Hydrophobic surface: 86.1116  Hydrophilic surface: 274.0994
 
 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: no related molecules available.