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ENAMINE-ZINC02652237

 MMsINC code: MMs01276184
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1cccc1C(=O)CCC(=O)Nc1cc([N+](=O)[O-])c(cc1C)C
InChI:   InChI=1/C16H16N2O4S/c1-10-8-11(2)13(18(21)22)9-12(10)17-16(20)6-5-14(19)15-4-3-7-23-15/h3-4,7-9H,5-6H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.3679  SlogP: 3.87474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020204  Sterimol/B1: 2.02419  Sterimol/B2: 2.59492  Sterimol/B3: 3.56133
  Sterimol/B4: 8.06449  Sterimol/L: 18.2214 
 
 Surface and Volume Properties
  Accessible surface: 574.193  Positive charged surface: 281.617  Negative charged surface: 292.575  Volume: 296.625
  Hydrophobic surface: 433.274  Hydrophilic surface: 140.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.