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CHEMBLOCK-ZINC01025387

 MMsINC code: MMs00510643
Type: Ionized
Formula: C7H6N5O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C7H6N5O2S/c8-15(13,14)7-3-1-6(2-4-7)12-5-9-10-11-12/h1-5H,(H-,8,13,14)/q-1

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Potential Energy
Epot(MMFF94)=34.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.224 g/mol  logS: -1.30433  SlogP: -0.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397804  Sterimol/B1: 2.45065  Sterimol/B2: 2.81464  Sterimol/B3: 3.31921
  Sterimol/B4: 4.87794  Sterimol/L: 12.5458 
 
 Surface and Volume Properties
  Accessible surface: 380.09  Positive charged surface: 126.916  Negative charged surface: 218.091  Volume: 176.75
  Hydrophobic surface: 226.953  Hydrophilic surface: 153.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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MMs00510642
CHEMBLOCK-ZINC01025387