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ASINEX-ZINC01330378

 MMsINC code: MMs00237234
Type: Neutral
Formula: C14H18N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C14H18N2O5S/c1-2-21-14(18)12-3-5-13(6-4-12)22(19,20)16-9-7-15(11-17)8-10-16/h3-6,11H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -2.11908  SlogP: 0.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669208  Sterimol/B1: 2.55643  Sterimol/B2: 3.78316  Sterimol/B3: 4.93041
  Sterimol/B4: 5.7413  Sterimol/L: 17.3913 
 
 Surface and Volume Properties
  Accessible surface: 552.143  Positive charged surface: 363.262  Negative charged surface: 188.881  Volume: 288.5
  Hydrophobic surface: 377.471  Hydrophilic surface: 174.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.