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ENAMINE-ZINC06839450

 MMsINC code: MMs01702189
Type: Neutral
Formula: C23H29NO4S
SMILES:   S1(=O)(=O)CC(N(C(CC)C)C(=O)COc2ccccc2Cc2ccccc2)CC1
InChI:   InChI=1/C23H29NO4S/c1-3-18(2)24(21-13-14-29(26,27)17-21)23(25)16-28-22-12-8-7-11-20(22)15-19-9-5-4-6-10-19/h4-12,18,21H,3,13-17H2,1-2H3/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -4.62274  SlogP: 3.47037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152029  Sterimol/B1: 2.49841  Sterimol/B2: 4.80862  Sterimol/B3: 6.63888
  Sterimol/B4: 6.99006  Sterimol/L: 15.2852 
 
 Surface and Volume Properties
  Accessible surface: 671.633  Positive charged surface: 382.534  Negative charged surface: 289.099  Volume: 405.875
  Hydrophobic surface: 546.663  Hydrophilic surface: 124.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.