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ENAMINE-ZINC03556799

 MMsINC code: MMs01506827
Type: Neutral
Formula: C25H33N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)c1cc(ccc1
C)C
InChI:   InChI=1/C25H33N3O4S/c1-17(2)23(26-24(29)21-10-7-18(3)8-11-21)25(30)27-12-14-28(15-13-27)33(31,32)22-16-19(4)6-9-20(22)5/h6-11,16-17,23H,12-15H2,1-5H3,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.622 g/mol  logS: -5.29339  SlogP: 2.89936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453593  Sterimol/B1: 3.86865  Sterimol/B2: 3.98103  Sterimol/B3: 4.35303
  Sterimol/B4: 5.38906  Sterimol/L: 22.1725 
 
 Surface and Volume Properties
  Accessible surface: 746.451  Positive charged surface: 450.989  Negative charged surface: 295.462  Volume: 449.875
  Hydrophobic surface: 616.737  Hydrophilic surface: 129.714
 
 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.