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IFLAB-ZINC04569431

 MMsINC code: MMs02059781
Type: Neutral
Formula: C19H21N3O6S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O6S/c1-28-17-8-10-18(11-9-17)29(26,27)21-12-2-3-16(21)13-20-19(23)14-4-6-15(7-5-14)22(24)25/h4-11,16H,2-3,12-13H2,1H3,(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -4.6319  SlogP: 2.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054376  Sterimol/B1: 2.477  Sterimol/B2: 2.51336  Sterimol/B3: 5.57205
  Sterimol/B4: 9.65096  Sterimol/L: 18.657 
 
 Surface and Volume Properties
  Accessible surface: 643.734  Positive charged surface: 362.497  Negative charged surface: 281.237  Volume: 364
  Hydrophobic surface: 464.035  Hydrophilic surface: 179.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.