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CHEMSTAR-ZINC02852181

 MMsINC code: MMs01082510
Type: Neutral
Formula: C10H9N3O6S3
SMILES:   s1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cnc1NS(=O)(=O)C
InChI:   InChI=1/C10H9N3O6S3/c1-21(16,17)12-10-11-6-9(20-10)22(18,19)8-4-2-7(3-5-8)13(14)15/h2-6H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.395 g/mol  logS: -3.76027  SlogP: 1.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101075  Sterimol/B1: 3.12436  Sterimol/B2: 4.37094  Sterimol/B3: 4.68074
  Sterimol/B4: 4.78818  Sterimol/L: 15.616 
 
 Surface and Volume Properties
  Accessible surface: 521.835  Positive charged surface: 194.576  Negative charged surface: 327.259  Volume: 262.375
  Hydrophobic surface: 272.601  Hydrophilic surface: 249.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.