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PUBCHEM-ZINC04823423

 MMsINC code: MMs03175446
Type: Neutral
Formula: C12H17N5O2S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)CC1O)CC
InChI:   InChI=1/C12H17N5O2S/c1-2-20-4-8-7(18)3-9(19-8)17-6-16-10-11(13)14-5-15-12(10)17/h5-9,18H,2-4H2,1H3,(H2,13,14,15)/t7-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.367 g/mol  logS: -2.88862  SlogP: 0.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650834  Sterimol/B1: 2.40858  Sterimol/B2: 2.83806  Sterimol/B3: 4.04844
  Sterimol/B4: 6.41984  Sterimol/L: 16.4681 
 
 Surface and Volume Properties
  Accessible surface: 523.062  Positive charged surface: 397.882  Negative charged surface: 125.18  Volume: 263.75
  Hydrophobic surface: 258.945  Hydrophilic surface: 264.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.