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PUBCHEM-ZINC04824943

 MMsINC code: MMs03175901
Type: Neutral
Formula: C13H17N5O5S
SMILES:   S(C)c1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H17N5O5S/c1-24-13-6(10(15)22)5-9(14)16-3-17-11(5)18(13)12-8(21)7(20)4(2-19)23-12/h3-4,7-8,12,19-21H,2H2,1H3,(H2,15,22)(H2,14,16,17)/t4-,7+,8+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=99.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.375 g/mol  logS: -2.89022  SlogP: -1.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148405  Sterimol/B1: 2.16278  Sterimol/B2: 2.55457  Sterimol/B3: 5.31393
  Sterimol/B4: 8.6294  Sterimol/L: 12.3956 
 
 Surface and Volume Properties
  Accessible surface: 528.721  Positive charged surface: 362.891  Negative charged surface: 161.059  Volume: 294.375
  Hydrophobic surface: 176.613  Hydrophilic surface: 352.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03175902
PUBCHEM-ZINC04824943