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IBS-ZINC00495379

 MMsINC code: MMs01739731
Type: Neutral
Formula: C11H16NO4PS2
SMILES:   S(P(SCC)(=O)C(O)c1ccccc1[N+](=O)[O-])CC
InChI:   InChI=1/C11H16NO4PS2/c1-3-18-17(16,19-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=84.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.358 g/mol  logS: -4.2006  SlogP: 3.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139175  Sterimol/B1: 2.12679  Sterimol/B2: 2.73132  Sterimol/B3: 4.80888
  Sterimol/B4: 7.41293  Sterimol/L: 12.4908 
 
 Surface and Volume Properties
  Accessible surface: 497.749  Positive charged surface: 265.079  Negative charged surface: 232.67  Volume: 271
  Hydrophobic surface: 303.346  Hydrophilic surface: 194.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.