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PUBCHEM-ZINC02685130

 MMsINC code: MMs02909831
Type: Neutral
Formula: C12H15N3O7S
SMILES:   S(=O)(=O)(CC(=O)N(CC)CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15N3O7S/c1-3-13(4-2)12(16)8-23(21,22)11-6-5-9(14(17)18)7-10(11)15(19)20/h5-7H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.332 g/mol  logS: -3.82703  SlogP: 1.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120658  Sterimol/B1: 2.81462  Sterimol/B2: 4.02282  Sterimol/B3: 4.76284
  Sterimol/B4: 6.02256  Sterimol/L: 15.9895 
 
 Surface and Volume Properties
  Accessible surface: 524.873  Positive charged surface: 234.877  Negative charged surface: 289.997  Volume: 274.375
  Hydrophobic surface: 271.263  Hydrophilic surface: 253.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.