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BACHEM-ZINC02391016

 MMsINC code: MMs00483038
Type: Neutral
Formula: C11H14N2O4S2
SMILES:   S(NC(CCSC)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O4S2/c1-18-7-6-8(11(14)15)12-19-10-5-3-2-4-9(10)13(16)17/h2-5,8,12H,6-7H2,1H3,(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.375 g/mol  logS: -4.08329  SlogP: 2.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460138  Sterimol/B1: 2.36401  Sterimol/B2: 2.83859  Sterimol/B3: 3.75603
  Sterimol/B4: 8.83895  Sterimol/L: 13.5627 
 
 Surface and Volume Properties
  Accessible surface: 514.543  Positive charged surface: 263.147  Negative charged surface: 251.395  Volume: 259.625
  Hydrophobic surface: 327.126  Hydrophilic surface: 187.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483039
BACHEM-ZINC02391016