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ENAMINE-ZINC03519516

 MMsINC code: MMs01488034
Type: Neutral
Formula: C17H17NO4S
SMILES:   S(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(ccc1C)C
InChI:   InChI=1/C17H17NO4S/c1-11-3-4-12(2)16(5-11)23-9-14-7-15(18(19)20)6-13-8-21-10-22-17(13)14/h3-7H,8-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -5.61972  SlogP: 4.90324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174936  Sterimol/B1: 2.01182  Sterimol/B2: 5.59159  Sterimol/B3: 5.74791
  Sterimol/B4: 7.55592  Sterimol/L: 14.796 
 
 Surface and Volume Properties
  Accessible surface: 570.039  Positive charged surface: 325.937  Negative charged surface: 244.103  Volume: 301.5
  Hydrophobic surface: 414.154  Hydrophilic surface: 155.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.