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CHEMBRIDGE-ZINC04685098

 MMsINC code: MMs00776601
Type: Neutral
Formula: C13H11N3O4S
SMILES:   s1cccc1CC(O\N=C(/N)\c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C13H11N3O4S/c14-13(9-3-5-10(6-4-9)16(18)19)15-20-12(17)8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -4.5866  SlogP: 2.06247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212419  Sterimol/B1: 2.78544  Sterimol/B2: 3.5341  Sterimol/B3: 4.4292
  Sterimol/B4: 5.786  Sterimol/L: 17.5737 
 
 Surface and Volume Properties
  Accessible surface: 528.507  Positive charged surface: 244.44  Negative charged surface: 284.067  Volume: 258.25
  Hydrophobic surface: 345.573  Hydrophilic surface: 182.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.