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ENAMINE-ZINC03557143

 MMsINC code: MMs01507040
Type: Neutral
Formula: C16H20N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1CC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C16H20N2O5S/c19-16(12-1-2-12)17-5-7-18(8-6-17)24(20,21)13-3-4-14-15(11-13)23-10-9-22-14/h3-4,11-12H,1-2,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.411 g/mol  logS: -2.07232  SlogP: 0.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112607  Sterimol/B1: 2.66415  Sterimol/B2: 4.01914  Sterimol/B3: 4.99889
  Sterimol/B4: 5.88868  Sterimol/L: 17.2148 
 
 Surface and Volume Properties
  Accessible surface: 567.924  Positive charged surface: 391.653  Negative charged surface: 176.271  Volume: 309.125
  Hydrophobic surface: 428.688  Hydrophilic surface: 139.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.