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ENAMINE-ZINC06784654

 MMsINC code: MMs01695790
Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1cccc1CN(C(=O)c1cc(C)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H14N2O3S/c1-10-8-11(5-6-13(10)16(18)19)14(17)15(2)9-12-4-3-7-20-12/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.95029  SlogP: 3.50332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772298  Sterimol/B1: 2.38687  Sterimol/B2: 3.47749  Sterimol/B3: 3.85785
  Sterimol/B4: 6.32178  Sterimol/L: 14.7684 
 
 Surface and Volume Properties
  Accessible surface: 492.753  Positive charged surface: 246.794  Negative charged surface: 245.96  Volume: 262
  Hydrophobic surface: 385.005  Hydrophilic surface: 107.748
 
 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.