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PUBCHEM-ZINC05997819

 MMsINC code: MMs03481844
Type: Neutral
Formula: C9H13N5O3S
SMILES:   S(=O)(=O)(NCCCOC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H13N5O3S/c1-17-4-2-3-14-18(15,16)9-7-8(11-5-10-7)12-6-13-9/h5-6,14H,2-4H2,1H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=32.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.301 g/mol  logS: -1.96559  SlogP: -0.3323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102388  Sterimol/B1: 3.40085  Sterimol/B2: 3.8115  Sterimol/B3: 4.68108
  Sterimol/B4: 6.12383  Sterimol/L: 13.879 
 
 Surface and Volume Properties
  Accessible surface: 473.127  Positive charged surface: 366.538  Negative charged surface: 106.588  Volume: 224.75
  Hydrophobic surface: 278.305  Hydrophilic surface: 194.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.