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PUBCHEM-ZINC01475625

 MMsINC code: MMs02811492
Type: Neutral
Formula: C10H11NO4S2
SMILES:   S(CC(OC)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11NO4S2/c1-15-10(12)6-17-9-4-3-7(16-2)5-8(9)11(13)14/h3-5H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: -4.62608  SlogP: 2.5818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012681  Sterimol/B1: 2.37628  Sterimol/B2: 2.37649  Sterimol/B3: 3.06315
  Sterimol/B4: 6.91709  Sterimol/L: 15.1751 
 
 Surface and Volume Properties
  Accessible surface: 473.606  Positive charged surface: 246.743  Negative charged surface: 226.863  Volume: 228.5
  Hydrophobic surface: 290.486  Hydrophilic surface: 183.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.