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NIH-ZINC04110957

 MMsINC code: MMs02532256
Type: Neutral
Formula: C16H24N4O4S
SMILES:   S(=O)(=O)(NC=1NCN(CN=1)CCOC(=O)c1ccccc1)CCCC
InChI:   InChI=1/C16H24N4O4S/c1-2-3-11-25(22,23)19-16-17-12-20(13-18-16)9-10-24-15(21)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.458 g/mol  logS: -2.60019  SlogP: 0.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124624  Sterimol/B1: 2.65631  Sterimol/B2: 3.39112  Sterimol/B3: 6.16067
  Sterimol/B4: 7.42761  Sterimol/L: 18.0264 
 
 Surface and Volume Properties
  Accessible surface: 660.278  Positive charged surface: 445.427  Negative charged surface: 214.85  Volume: 343
  Hydrophobic surface: 462.003  Hydrophilic surface: 198.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.