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ENAMINE-ZINC03531278

 MMsINC code: MMs01493872
Type: Neutral
Formula: C21H21N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(c2ccccc2)c2ccccc2)CC1
InChI:   InChI=1/C21H21N3O5S/c25-18(22-17-11-12-30(28,29)14-17)13-24-19(26)21(23-20(24)27,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,25)(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.481 g/mol  logS: -4.20464  SlogP: 1.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107525  Sterimol/B1: 2.097  Sterimol/B2: 3.51075  Sterimol/B3: 5.06805
  Sterimol/B4: 8.75673  Sterimol/L: 17.7177 
 
 Surface and Volume Properties
  Accessible surface: 665.952  Positive charged surface: 357.775  Negative charged surface: 308.177  Volume: 374.75
  Hydrophobic surface: 484.187  Hydrophilic surface: 181.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.