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ENAMINE-ZINC03390958

 MMsINC code: MMs01413462
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1cc(C)c(cc1)C)=O
InChI:   InChI=1/C21H24N2O5S/c1-15-8-9-18(12-16(15)2)22-20(24)14-28-21(25)17-6-5-7-19(13-17)29(26,27)23-10-3-4-11-23/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8069 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: 0.0357145  Sterimol/B1: 3.27295  Sterimol/B2: 3.88384  Sterimol/B3: 5.21577
  Sterimol/B4: 5.53073  Sterimol/L: 21.0013 
 
 Surface and Volume Properties
  Accessible surface: 707.73  Positive charged surface: 435.955  Negative charged surface: 271.775  Volume: 383.5
  Hydrophobic surface: 565.229  Hydrophilic surface: 142.501
 
 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.