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PUBCHEM-ZINC05674923

 MMsINC code: MMs03343588
Type: Neutral
Formula: C12H15N3O5S
SMILES:   S1(=O)(=O)CC(N(C(=O)Nc2ccc([N+](=O)[O-])cc2)C)CC1
InChI:   InChI=1/C12H15N3O5S/c1-14(11-6-7-21(19,20)8-11)12(16)13-9-2-4-10(5-3-9)15(17)18/h2-5,11H,6-8H2,1H3,(H,13,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -2.57421  SlogP: 1.2456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591392  Sterimol/B1: 2.16973  Sterimol/B2: 2.5731  Sterimol/B3: 4.38235
  Sterimol/B4: 5.87085  Sterimol/L: 16.5967 
 
 Surface and Volume Properties
  Accessible surface: 504.889  Positive charged surface: 252.714  Negative charged surface: 252.175  Volume: 260.75
  Hydrophobic surface: 316.174  Hydrophilic surface: 188.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.