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ENAMINE-ZINC03358013

 MMsINC code: MMs01394071
Type: Neutral
Formula: C26H28N4O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)Cn2c3c(nc2COc2ccccc2)cccc3)cc1
InChI:   InChI=1/C26H28N4O4S/c1-3-29(4-2)35(32,33)22-16-14-20(15-17-22)27-26(31)18-30-24-13-9-8-12-23(24)28-25(30)19-34-21-10-6-5-7-11-21/h5-17H,3-4,18-19H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.6 g/mol  logS: -5.9131  SlogP: 4.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138301  Sterimol/B1: 4.65052  Sterimol/B2: 5.24428  Sterimol/B3: 6.65608
  Sterimol/B4: 7.61673  Sterimol/L: 17.079 
 
 Surface and Volume Properties
  Accessible surface: 774.318  Positive charged surface: 463.884  Negative charged surface: 310.434  Volume: 461.625
  Hydrophobic surface: 625.042  Hydrophilic surface: 149.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.