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ENAMINE-ZINC03357422

 MMsINC code: MMs01393671
Type: Neutral
Formula: C25H33N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)N1CCc2c(C1)cc
cc2
InChI:   InChI=1/C25H33N3O4S/c1-5-28(6-2)33(31,32)22-13-9-12-20(16-22)24(29)26-23(18(3)4)25(30)27-15-14-19-10-7-8-11-21(19)17-27/h7-13,16,18,23H,5-6,14-15,17H2,1-4H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.622 g/mol  logS: -4.84809  SlogP: 3.32277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686733  Sterimol/B1: 3.0475  Sterimol/B2: 4.29754  Sterimol/B3: 5.40904
  Sterimol/B4: 7.39902  Sterimol/L: 21.2555 
 
 Surface and Volume Properties
  Accessible surface: 749.703  Positive charged surface: 456.131  Negative charged surface: 293.572  Volume: 455.5
  Hydrophobic surface: 578.295  Hydrophilic surface: 171.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.