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ENAMINE-ZINC03610121

 MMsINC code: MMs01523707
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H21N3O5S/c1-14-3-2-12-21(13-14)28(26,27)18-10-6-16(7-11-18)20-19(23)15-4-8-17(9-5-15)22(24)25/h4-11,14H,2-3,12-13H2,1H3,(H,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.01458  SlogP: 3.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860132  Sterimol/B1: 2.18796  Sterimol/B2: 4.36107  Sterimol/B3: 4.52722
  Sterimol/B4: 7.87475  Sterimol/L: 18.6253 
 
 Surface and Volume Properties
  Accessible surface: 634.892  Positive charged surface: 339.128  Negative charged surface: 295.764  Volume: 355.75
  Hydrophobic surface: 437.17  Hydrophilic surface: 197.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.