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PUBCHEM-ZINC05357734

 MMsINC code: MMs03247574
Type: Neutral
Formula: C7H16N4O4S
SMILES:   S=C1NNC(NN1)C(O)C(O)C(O)C(O)C
InChI:   InChI=1/C7H16N4O4S/c1-2(12)3(13)4(14)5(15)6-8-10-7(16)11-9-6/h2-6,8-9,12-15H,1H3,(H2,10,11,16)/t2-,3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=95.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.295 g/mol  logS: 0.60097  SlogP: -3.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932212  Sterimol/B1: 3.50312  Sterimol/B2: 3.53461  Sterimol/B3: 3.53989
  Sterimol/B4: 3.55767  Sterimol/L: 14.9836 
 
 Surface and Volume Properties
  Accessible surface: 441.325  Positive charged surface: 266.073  Negative charged surface: 175.253  Volume: 212.125
  Hydrophobic surface: 102.716  Hydrophilic surface: 338.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.