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CHEMDIV-ZINC06800503

 MMsINC code: MMs01029036
Type: Neutral
Formula: C14H22N2O4S
SMILES:   S(=O)(=O)(NC1CCCCCC1)c1cc(n(c1)C)C(OC)=O
InChI:   InChI=1/C14H22N2O4S/c1-16-10-12(9-13(16)14(17)20-2)21(18,19)15-11-7-5-3-4-6-8-11/h9-11,15H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -2.0811  SlogP: 2.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143307  Sterimol/B1: 3.26972  Sterimol/B2: 4.31337  Sterimol/B3: 5.2587
  Sterimol/B4: 6.15052  Sterimol/L: 13.6957 
 
 Surface and Volume Properties
  Accessible surface: 536.324  Positive charged surface: 383.036  Negative charged surface: 153.288  Volume: 289.375
  Hydrophobic surface: 405.3  Hydrophilic surface: 131.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.