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PUBCHEM-ZINC04878264

 MMsINC code: MMs03181156
Type: Neutral
Formula: C14H15N7O6S
SMILES:   S(c1n(cnc1[N+](=O)[O-])C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H15N7O6S/c1-19-4-18-11(21(25)26)14(19)28-12-7-10(15-3-16-12)20(5-17-7)13-9(24)8(23)6(2-22)27-13/h3-6,8-9,13,22-24H,2H2,1H3/t6-,8+,9-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.383 g/mol  logS: -3.99804  SlogP: -0.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645113  Sterimol/B1: 2.28557  Sterimol/B2: 2.40266  Sterimol/B3: 5.57211
  Sterimol/B4: 7.22881  Sterimol/L: 17.179 
 
 Surface and Volume Properties
  Accessible surface: 619.625  Positive charged surface: 422.977  Negative charged surface: 196.648  Volume: 328.25
  Hydrophobic surface: 306.342  Hydrophilic surface: 313.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03181157
PUBCHEM-ZINC04878264