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ENAMINE-ZINC02657319

 MMsINC code: MMs01279852
Type: Neutral
Formula: C21H21N3O5S3
SMILES:   s1c(cc(C(=O)N)c1NC(=O)Cc1sc(S(=O)(=O)N2CCOCC2)cc1)-c1ccccc1
InChI:   InChI=1/C21H21N3O5S3/c22-20(26)16-13-17(14-4-2-1-3-5-14)31-21(16)23-18(25)12-15-6-7-19(30-15)32(27,28)24-8-10-29-11-9-24/h1-7,13H,8-12H2,(H2,22,26)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.613 g/mol  logS: -6.35162  SlogP: 2.77757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031664  Sterimol/B1: 2.6587  Sterimol/B2: 3.95238  Sterimol/B3: 4.22588
  Sterimol/B4: 9.78497  Sterimol/L: 21.4012 
 
 Surface and Volume Properties
  Accessible surface: 738.504  Positive charged surface: 425.483  Negative charged surface: 313.021  Volume: 413
  Hydrophobic surface: 543.002  Hydrophilic surface: 195.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.