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NCID-ZINC04721832

 MMsINC code: MMs02397255
Type: Neutral
Formula: C14H19N3O4S
SMILES:   S(Cc1ccccc1)C1C(N=[N+]=[N-])C(O)C(OC1OC)CO
InChI:   InChI=1/C14H19N3O4S/c1-20-14-13(22-8-9-5-3-2-4-6-9)11(16-17-15)12(19)10(7-18)21-14/h2-6,10-14,18-19H,7-8H2,1H3/t10-,11+,12+,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -2.42621  SlogP: 1.9582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242162  Sterimol/B1: 2.06202  Sterimol/B2: 2.27498  Sterimol/B3: 5.9385
  Sterimol/B4: 9.55609  Sterimol/L: 13.3255 
 
 Surface and Volume Properties
  Accessible surface: 554.266  Positive charged surface: 360.234  Negative charged surface: 194.032  Volume: 291.875
  Hydrophobic surface: 379.179  Hydrophilic surface: 175.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.