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ENAMINE-ZINC05129800

 MMsINC code: MMs01591939
Type: Neutral
Formula: C14H11NO3S
SMILES:   s1cccc1\C=C\C(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H11NO3S/c1-10-4-5-11(9-13(10)15(17)18)14(16)7-6-12-3-2-8-19-12/h2-9H,1H3/b7-6+

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Potential Energy
Epot(MMFF94)=78.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.72088  SlogP: 3.86082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00481136  Sterimol/B1: 2.39583  Sterimol/B2: 2.50624  Sterimol/B3: 2.65683
  Sterimol/B4: 5.72421  Sterimol/L: 16.0979 
 
 Surface and Volume Properties
  Accessible surface: 486.966  Positive charged surface: 189.864  Negative charged surface: 297.102  Volume: 244.625
  Hydrophobic surface: 378.199  Hydrophilic surface: 108.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.