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OAKWOOD-ZINC04299113

 MMsINC code: MMs02552679
Type: Neutral
Formula: C16H12N2O5S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H12N2O5S/c1-11-6-7-13(8-16(11)18(20)21)24(22,23)17-9-12(10-19)14-4-2-3-5-15(14)17/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=107.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.347 g/mol  logS: -4.57255  SlogP: 2.90742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139538  Sterimol/B1: 2.43033  Sterimol/B2: 4.31185  Sterimol/B3: 5.83963
  Sterimol/B4: 6.05554  Sterimol/L: 13.4445 
 
 Surface and Volume Properties
  Accessible surface: 525.091  Positive charged surface: 218.81  Negative charged surface: 300.443  Volume: 288.125
  Hydrophobic surface: 317.643  Hydrophilic surface: 207.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.