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PUBCHEM-ZINC04773678

 MMsINC code: MMs03169074
Type: Neutral
Formula: C11H17N6O3S+
SMILES:   [S+](CC1OC(n2nnc3c2ncnc3N)C(O)C1O)(C)C
InChI:   InChI=1/C11H17N6O3S/c1-21(2)3-5-7(18)8(19)11(20-5)17-10-6(15-16-17)9(12)13-4-14-10/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,12,13,14)/q+1/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.362 g/mol  logS: -1.3788  SlogP: -1.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986015  Sterimol/B1: 3.27353  Sterimol/B2: 3.30749  Sterimol/B3: 4.17286
  Sterimol/B4: 6.1133  Sterimol/L: 15.3707 
 
 Surface and Volume Properties
  Accessible surface: 519.817  Positive charged surface: 387.614  Negative charged surface: 132.203  Volume: 266.625
  Hydrophobic surface: 215.395  Hydrophilic surface: 304.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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


MMs03169075
PUBCHEM-ZINC04773678