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OTAVA-ZINC05020942

 MMsINC code: MMs02587701
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-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2881 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: 0.199042  Sterimol/B1: 4.10178  Sterimol/B2: 4.6192  Sterimol/B3: 4.7018
  Sterimol/B4: 5.87772  Sterimol/L: 14.085 
 
 Surface and Volume Properties
  Accessible surface: 527.319  Positive charged surface: 248.272  Negative charged surface: 279.047  Volume: 290.125
  Hydrophobic surface: 308.028  Hydrophilic surface: 219.291
 
 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


MMs02587702
OTAVA-ZINC05020942