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ENAMINE-ZINC06509976

 MMsINC code: MMs01666414
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(cc1)C(OCCCC)=O)=O
InChI:   InChI=1/C21H20N2O5S/c1-2-3-10-27-20(25)14-4-7-16(8-5-14)23-19(24)12-28-21(26)15-6-9-17-18(11-15)29-13-22-17/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=91.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -5.87408  SlogP: 4.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112181  Sterimol/B1: 2.54177  Sterimol/B2: 4.11908  Sterimol/B3: 4.3099
  Sterimol/B4: 4.39628  Sterimol/L: 26.0593 
 
 Surface and Volume Properties
  Accessible surface: 726.809  Positive charged surface: 449.325  Negative charged surface: 277.484  Volume: 376.25
  Hydrophobic surface: 523.648  Hydrophilic surface: 203.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.