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ENAMINE-ZINC03401354

 MMsINC code: MMs01420213
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COC(=O)c2cc(ccc2C)C)cc1
InChI:   InChI=1/C21H24N2O5S/c1-15-5-6-16(2)19(13-15)21(25)28-14-20(24)22-17-7-9-18(10-8-17)29(26,27)23-11-3-4-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -5.17682  SlogP: 2.88344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403363  Sterimol/B1: 2.04274  Sterimol/B2: 3.97625  Sterimol/B3: 4.86375
  Sterimol/B4: 7.65506  Sterimol/L: 20.9021 
 
 Surface and Volume Properties
  Accessible surface: 698.581  Positive charged surface: 442.653  Negative charged surface: 255.928  Volume: 382.625
  Hydrophobic surface: 567.182  Hydrophilic surface: 131.399
 
 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.