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CHEMSTAR-ZINC04018034

 MMsINC code: MMs01088452
Type: Neutral
Formula: C7H16N4O5S
SMILES:   S=C1NNC(NN1)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C7H16N4O5S/c12-1-2(13)3(14)4(15)5(16)6-8-10-7(17)11-9-6/h2-6,8-9,12-16H,1H2,(H2,10,11,17)/t2-,3+,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=114.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.294 g/mol  logS: 1.13072  SlogP: -4.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943828  Sterimol/B1: 3.38533  Sterimol/B2: 3.38914  Sterimol/B3: 3.4879
  Sterimol/B4: 3.73813  Sterimol/L: 15.9195 
 
 Surface and Volume Properties
  Accessible surface: 448.831  Positive charged surface: 279.398  Negative charged surface: 169.433  Volume: 218.5
  Hydrophobic surface: 98.3363  Hydrophilic surface: 350.4947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 8  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.