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PUBCHEM-ZINC02685104

 MMsINC code: MMs02909823
Type: Neutral
Formula: C12H13N3O8S
SMILES:   S(=O)(=O)(CC(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13N3O8S/c16-12(13-3-5-23-6-4-13)8-24(21,22)11-2-1-9(14(17)18)7-10(11)15(19)20/h1-2,7H,3-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.315 g/mol  logS: -3.46409  SlogP: 0.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110081  Sterimol/B1: 2.36937  Sterimol/B2: 3.87533  Sterimol/B3: 4.73071
  Sterimol/B4: 6.18182  Sterimol/L: 16.2346 
 
 Surface and Volume Properties
  Accessible surface: 528.254  Positive charged surface: 266.226  Negative charged surface: 262.028  Volume: 273
  Hydrophobic surface: 297.726  Hydrophilic surface: 230.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.