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ENAMINE-ZINC04477486

 MMsINC code: MMs01540519
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2c3c(ccc2)cccc3)CC1
InChI:   InChI=1/C20H21N3O5S/c1-20(16-8-4-6-13-5-2-3-7-15(13)16)18(25)23(19(26)22-20)11-17(24)21-14-9-10-29(27,28)12-14/h2-8,14H,9-12H2,1H3,(H,21,24)(H,22,26)/t14-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.64183  SlogP: 1.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630739  Sterimol/B1: 2.07486  Sterimol/B2: 4.52441  Sterimol/B3: 5.6255
  Sterimol/B4: 5.6825  Sterimol/L: 18.1029 
 
 Surface and Volume Properties
  Accessible surface: 641.708  Positive charged surface: 351.253  Negative charged surface: 281.551  Volume: 360
  Hydrophobic surface: 432.233  Hydrophilic surface: 209.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.