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PUBCHEM-ZINC04741012

 MMsINC code: MMs03164708
Type: Neutral
Formula: C16H26N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(NCC(C)(C)C)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H26N4O4S/c1-16(2,3)12-17-14-11-13(5-6-15(14)20(21)22)18-7-9-19(10-8-18)25(4,23)24/h5-6,11,17H,7-10,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.474 g/mol  logS: -2.86438  SlogP: 2.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495197  Sterimol/B1: 2.49627  Sterimol/B2: 3.79046  Sterimol/B3: 4.92204
  Sterimol/B4: 7.24423  Sterimol/L: 17.0321 
 
 Surface and Volume Properties
  Accessible surface: 609.288  Positive charged surface: 374.001  Negative charged surface: 235.287  Volume: 340.875
  Hydrophobic surface: 411.85  Hydrophilic surface: 197.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.