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ENAMINE-ZINC03530767

 MMsINC code: MMs01493599
Type: Neutral
Formula: C13H14N2O7S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChI:   InChI=1/C13H14N2O7S/c16-12(14-10-5-6-23(20,21)8-10)7-22-13(17)9-1-3-11(4-2-9)15(18)19/h1-4,10H,5-8H2,(H,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.328 g/mol  logS: -3.19119  SlogP: 0.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274078  Sterimol/B1: 2.87561  Sterimol/B2: 3.46588  Sterimol/B3: 3.6304
  Sterimol/B4: 5.67599  Sterimol/L: 18.6983 
 
 Surface and Volume Properties
  Accessible surface: 561.933  Positive charged surface: 273.6  Negative charged surface: 288.333  Volume: 275.125
  Hydrophobic surface: 319.881  Hydrophilic surface: 242.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.