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CHEMDIV-ZINC06806443

 MMsINC code: MMs01033779
Type: Neutral
Formula: C14H20N2O4S
SMILES:   s1c(ccc1C(O)=O)CNC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C14H20N2O4S/c1-2-20-14(19)16-7-5-10(6-8-16)15-9-11-3-4-12(21-11)13(17)18/h3-4,10,15H,2,5-9H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.07736  SlogP: 2.4232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422653  Sterimol/B1: 2.67814  Sterimol/B2: 3.31283  Sterimol/B3: 3.42636
  Sterimol/B4: 6.48165  Sterimol/L: 18.6538 
 
 Surface and Volume Properties
  Accessible surface: 573.909  Positive charged surface: 386.329  Negative charged surface: 187.58  Volume: 289.375
  Hydrophobic surface: 396.206  Hydrophilic surface: 177.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.