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ENAMINE-ZINC05455697

 MMsINC code: MMs01615840
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)c(cc
1)C
InChI:   InChI=1/C20H23N3O5S/c1-14-6-8-17(29(27,28)22-10-4-3-5-11-22)13-18(14)21-20(24)16-7-9-19(23(25)26)15(2)12-16/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.13375  SlogP: 3.63854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358598  Sterimol/B1: 2.11822  Sterimol/B2: 2.59041  Sterimol/B3: 5.03986
  Sterimol/B4: 9.55717  Sterimol/L: 18.4453 
 
 Surface and Volume Properties
  Accessible surface: 656.09  Positive charged surface: 366.774  Negative charged surface: 289.317  Volume: 370.375
  Hydrophobic surface: 509.064  Hydrophilic surface: 147.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.