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PUBCHEM-ZINC05010938

 MMsINC code: MMs03189089
Type: Neutral
Formula: C12H17N5O3S
SMILES:   S(CC1OC(n2ncc3c2ncnc3N)C(O)C1O)CC
InChI:   InChI=1/C12H17N5O3S/c1-2-21-4-7-8(18)9(19)12(20-7)17-11-6(3-16-17)10(13)14-5-15-11/h3,5,7-9,12,18-19H,2,4H2,1H3,(H2,13,14,15)/t7-,8+,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.366 g/mol  logS: -2.34733  SlogP: -0.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965626  Sterimol/B1: 2.34851  Sterimol/B2: 4.00514  Sterimol/B3: 4.23857
  Sterimol/B4: 7.0891  Sterimol/L: 16.2843 
 
 Surface and Volume Properties
  Accessible surface: 542.736  Positive charged surface: 416.491  Negative charged surface: 120.911  Volume: 273.5
  Hydrophobic surface: 274.905  Hydrophilic surface: 267.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.