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ENAMINE-ZINC02625087

 MMsINC code: MMs01258138
Type: Ionized
Formula: C19H25N2O4S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H24N2O4S/c1-23-16-6-5-14(12-17(16)24-2)19(22)20-13-15(18-4-3-11-26-18)21-7-9-25-10-8-21/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,20,22)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.485 g/mol  logS: -3.37132  SlogP: 1.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809222  Sterimol/B1: 3.23544  Sterimol/B2: 3.85706  Sterimol/B3: 5.1937
  Sterimol/B4: 6.97777  Sterimol/L: 17.5648 
 
 Surface and Volume Properties
  Accessible surface: 635.903  Positive charged surface: 479.678  Negative charged surface: 156.225  Volume: 362.125
  Hydrophobic surface: 575.785  Hydrophilic surface: 60.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01258137
ENAMINE-ZINC02625087