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CHEMBLOCK-ZINC04653835

 MMsINC code: MMs00568104
Type: Ionized
Formula: C17H12N4O4S-2
SMILES:   S=C(N\N=C\c1ccc(cc1)C(=O)[O-])N\N=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H14N4O4S/c22-15(23)13-5-1-11(2-6-13)9-18-20-17(26)21-19-10-12-3-7-14(8-4-12)16(24)25/h1-10H,(H,22,23)(H,24,25)(H2,20,21,26)/p-2/b18-9+,19-10+

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Potential Energy
Epot(MMFF94)=86.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.373 g/mol  logS: -4.93181  SlogP: -0.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.61667e-08  Sterimol/B1: 2.33233  Sterimol/B2: 2.33367  Sterimol/B3: 6.19882
  Sterimol/B4: 6.60766  Sterimol/L: 20.0107 
 
 Surface and Volume Properties
  Accessible surface: 636.381  Positive charged surface: 275.153  Negative charged surface: 361.228  Volume: 324.75
  Hydrophobic surface: 296.109  Hydrophilic surface: 340.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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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MMs00568103
CHEMBLOCK-ZINC04653835