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ENAMINE-ZINC03307103

 MMsINC code: MMs01361812
Type: Neutral
Formula: C23H27NO3S
SMILES:   S(=O)(=O)(NC(c1ccccc1)c1ccccc1)CC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C23H27NO3S/c1-22(2)19-13-14-23(22,20(25)15-19)16-28(26,27)24-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21,24H,13-16H2,1-2H3/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -5.10232  SlogP: 4.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152042  Sterimol/B1: 2.03264  Sterimol/B2: 5.26455  Sterimol/B3: 6.4275
  Sterimol/B4: 6.49767  Sterimol/L: 14.1587 
 
 Surface and Volume Properties
  Accessible surface: 635.148  Positive charged surface: 369.843  Negative charged surface: 265.305  Volume: 382.75
  Hydrophobic surface: 531.323  Hydrophilic surface: 103.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.