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PUBCHEM-ZINC04607852

 MMsINC code: MMs03141016
Type: Neutral
Formula: C9H9N3O6S
SMILES:   S(CCC(O)=O)c1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H9N3O6S/c10-5-3-8(19-2-1-9(13)14)7(12(17)18)4-6(5)11(15)16/h3-4H,1-2,10H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.252 g/mol  logS: -3.58538  SlogP: 1.652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132807  Sterimol/B1: 2.43835  Sterimol/B2: 2.44335  Sterimol/B3: 3.91424
  Sterimol/B4: 6.16762  Sterimol/L: 14.8566 
 
 Surface and Volume Properties
  Accessible surface: 456.042  Positive charged surface: 202.951  Negative charged surface: 253.092  Volume: 217.875
  Hydrophobic surface: 135.7  Hydrophilic surface: 320.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03141017
PUBCHEM-ZINC04607852