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PUBCHEM-ZINC06273466

 MMsINC code: MMs03652249
Type: Neutral
Formula: C24H29NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CCCCC)C1c1ccccc1)C(OCC)=O
InChI:   InChI=1/C24H29NO3S/c1-3-5-7-10-18-13-15-19(16-14-18)22(26)25-21(24(27)28-4-2)17-29-23(25)20-11-8-6-9-12-20/h6,8-9,11-16,21,23H,3-5,7,10,17H2,1-2H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -7.48455  SlogP: 5.33427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913328  Sterimol/B1: 4.27708  Sterimol/B2: 4.42148  Sterimol/B3: 4.5574
  Sterimol/B4: 8.51476  Sterimol/L: 18.3313 
 
 Surface and Volume Properties
  Accessible surface: 705.295  Positive charged surface: 478.102  Negative charged surface: 227.193  Volume: 410.625
  Hydrophobic surface: 591.888  Hydrophilic surface: 113.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.