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ENAMINE-ZINC05602777

 MMsINC code: MMs01626543
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1cccc1\C=C\C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O
InChI:   InChI=1/C17H18N2O5S2/c20-16-5-4-14(26(22,23)19-7-9-24-10-8-19)12-15(16)18-17(21)6-3-13-2-1-11-25-13/h1-6,11-12,20H,7-10H2,(H,18,21)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -3.51045  SlogP: 2.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410435  Sterimol/B1: 3.51986  Sterimol/B2: 3.55381  Sterimol/B3: 3.81209
  Sterimol/B4: 7.73296  Sterimol/L: 18.8193 
 
 Surface and Volume Properties
  Accessible surface: 624.424  Positive charged surface: 359.617  Negative charged surface: 264.807  Volume: 336.75
  Hydrophobic surface: 471.833  Hydrophilic surface: 152.591
 
 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.