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NCID-ZINC05121279

 MMsINC code: MMs02443497
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S(C)c1ncnc2n(ncc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O4S/c1-20-10-5-2-14-15(9(5)12-4-13-10)11-8(18)7(17)6(3-16)19-11/h2,4,6-8,11,16-18H,3H2,1H3/t6-,7+,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=94.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.12622  SlogP: -0.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770593  Sterimol/B1: 3.13698  Sterimol/B2: 3.27845  Sterimol/B3: 3.67046
  Sterimol/B4: 4.87443  Sterimol/L: 14.7316 
 
 Surface and Volume Properties
  Accessible surface: 496.529  Positive charged surface: 353.589  Negative charged surface: 137.286  Volume: 249.875
  Hydrophobic surface: 248.225  Hydrophilic surface: 248.304
 
 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


MMs02443498
NCID-ZINC05121279