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ENAMINE-ZINC03517549

 MMsINC code: MMs01487045
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O4S/c1-17(2)21(24-22(27)19-7-5-4-6-8-19)23(28)25-13-15-26(16-14-25)31(29,30)20-11-9-18(3)10-12-20/h4-12,17,21H,13-16H2,1-3H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -4.659  SlogP: 2.28252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926241  Sterimol/B1: 2.49492  Sterimol/B2: 3.40473  Sterimol/B3: 4.99054
  Sterimol/B4: 9.00325  Sterimol/L: 19.2397 
 
 Surface and Volume Properties
  Accessible surface: 713.314  Positive charged surface: 423.367  Negative charged surface: 289.947  Volume: 417.75
  Hydrophobic surface: 578.806  Hydrophilic surface: 134.508
 
 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.