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IFLAB-ZINC04305191

 MMsINC code: MMs02038248
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(=O)(=O)(NCC(N1CCc2c1cccc2)c1occc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H19N3O5S/c24-23(25)16-7-9-17(10-8-16)29(26,27)21-14-19(20-6-3-13-28-20)22-12-11-15-4-1-2-5-18(15)22/h1-10,13,19,21H,11-12,14H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=184.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.43818  SlogP: 3.36557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107707  Sterimol/B1: 3.73884  Sterimol/B2: 4.46852  Sterimol/B3: 4.96739
  Sterimol/B4: 6.01439  Sterimol/L: 17.8862 
 
 Surface and Volume Properties
  Accessible surface: 620.384  Positive charged surface: 310.408  Negative charged surface: 309.977  Volume: 355.125
  Hydrophobic surface: 461.537  Hydrophilic surface: 158.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.