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ENAMINE-ZINC03221140

 MMsINC code: MMs01313427
Type: Neutral
Formula: C26H27N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)NCCc2c3c([nH]c2)cccc3)cc1)c1ccc(c
c1)C
InChI:   InChI=1/C26H27N3O4S/c1-19-7-13-23(14-8-19)34(31,32)29(2)21-9-11-22(12-10-21)33-18-26(30)27-16-15-20-17-28-25-6-4-3-5-24(20)25/h3-14,17,28H,15-16,18H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.585 g/mol  logS: -5.93844  SlogP: 4.03909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277104  Sterimol/B1: 2.2152  Sterimol/B2: 2.97312  Sterimol/B3: 5.13256
  Sterimol/B4: 8.55065  Sterimol/L: 24.1895 
 
 Surface and Volume Properties
  Accessible surface: 813.008  Positive charged surface: 492.136  Negative charged surface: 315.685  Volume: 450.625
  Hydrophobic surface: 654.868  Hydrophilic surface: 158.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.