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ENAMINE-ZINC03281400

 MMsINC code: MMs01348132
Type: Neutral
Formula: C21H25N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C21H25N3O5S2/c1-28-17-12-15(13-18(14-17)29-2)20(25)23-21(30)22-16-6-8-19(9-7-16)31(26,27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,22,23,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.579 g/mol  logS: -5.58683  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236927  Sterimol/B1: 2.64686  Sterimol/B2: 3.70477  Sterimol/B3: 4.44816
  Sterimol/B4: 6.93846  Sterimol/L: 22.9116 
 
 Surface and Volume Properties
  Accessible surface: 732.701  Positive charged surface: 490.609  Negative charged surface: 242.092  Volume: 411.625
  Hydrophobic surface: 551.146  Hydrophilic surface: 181.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.