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CHEMSTAR-ZINC00187395

 MMsINC code: MMs01073522
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O4S/c1-3-11(4-2)17(15,16)10-7-5-9(6-8-10)12(13)14/h5-8H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=37.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -2.74309  SlogP: 1.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125185  Sterimol/B1: 2.44024  Sterimol/B2: 2.53898  Sterimol/B3: 5.22922
  Sterimol/B4: 5.98705  Sterimol/L: 13.1762 
 
 Surface and Volume Properties
  Accessible surface: 435.063  Positive charged surface: 214.265  Negative charged surface: 220.798  Volume: 223.625
  Hydrophobic surface: 259.822  Hydrophilic surface: 175.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.