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ENAMINE-ZINC03611112

 MMsINC code: MMs01524025
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(\N=C/1\NCCCCC\1)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C21H25N3O5S/c1-28-17-12-15(13-18(14-17)29-2)21(25)23-16-7-9-19(10-8-16)30(26,27)24-20-6-4-3-5-11-22-20/h7-10,12-14H,3-6,11H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -4.61165  SlogP: 3.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207557  Sterimol/B1: 2.38082  Sterimol/B2: 3.42385  Sterimol/B3: 4.15308
  Sterimol/B4: 7.0398  Sterimol/L: 22.3193 
 
 Surface and Volume Properties
  Accessible surface: 712.301  Positive charged surface: 490.025  Negative charged surface: 222.276  Volume: 390.875
  Hydrophobic surface: 556.706  Hydrophilic surface: 155.595
 
 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.