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PUBCHEM-ZINC03871048

 MMsINC code: MMs03080165
Type: Neutral
Formula: C12H18N6O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CCN
InChI:   InChI=1/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.381 g/mol  logS: -1.84846  SlogP: -1.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471685  Sterimol/B1: 2.36762  Sterimol/B2: 4.51071  Sterimol/B3: 5.03598
  Sterimol/B4: 5.31691  Sterimol/L: 16.773 
 
 Surface and Volume Properties
  Accessible surface: 549.526  Positive charged surface: 424.855  Negative charged surface: 124.67  Volume: 284.25
  Hydrophobic surface: 211.64  Hydrophilic surface: 337.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03080166
PUBCHEM-ZINC03871048