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NCID-ZINC05004674

 MMsINC code: MMs02426894
Type: Neutral
Formula: C13H14N4O4S
SMILES:   S(C)c1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H14N4O4S/c1-22-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9+,10+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=88.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -2.95689  SlogP: -0.268116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723254  Sterimol/B1: 3.57678  Sterimol/B2: 3.94466  Sterimol/B3: 4.77035
  Sterimol/B4: 5.70591  Sterimol/L: 15.7068 
 
 Surface and Volume Properties
  Accessible surface: 533.47  Positive charged surface: 363.141  Negative charged surface: 164.402  Volume: 275.625
  Hydrophobic surface: 235.516  Hydrophilic surface: 297.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.