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OTAVA-ZINC05020944

 MMsINC code: MMs02587703
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H14N2O6S/c18-15(19)10-14(11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.65875  SlogP: 2.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338816  Sterimol/B1: 2.29092  Sterimol/B2: 3.58052  Sterimol/B3: 6.513
  Sterimol/B4: 7.70966  Sterimol/L: 11.8216 
 
 Surface and Volume Properties
  Accessible surface: 535.389  Positive charged surface: 238.003  Negative charged surface: 297.386  Volume: 288.625
  Hydrophobic surface: 306.82  Hydrophilic surface: 228.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02587704
OTAVA-ZINC05020944