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ENAMINE-ZINC05078654

 MMsINC code: MMs01584505
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1cccc1CC(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C14H12N2O5S/c17-13(9-21-14(18)8-12-2-1-7-22-12)15-10-3-5-11(6-4-10)16(19)20/h1-7H,8-9H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -4.42141  SlogP: 2.38067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206286  Sterimol/B1: 2.44252  Sterimol/B2: 3.75268  Sterimol/B3: 4.00023
  Sterimol/B4: 4.40576  Sterimol/L: 19.7066 
 
 Surface and Volume Properties
  Accessible surface: 558.201  Positive charged surface: 268.334  Negative charged surface: 289.868  Volume: 272.375
  Hydrophobic surface: 393.446  Hydrophilic surface: 164.755
 
 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.