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PUBCHEM-ZINC03951308

 MMsINC code: MMs03085042
Type: Neutral
Formula: C33H41N3O5S
SMILES:   S(=O)(=O)(N(CC1CCCC1)CC(O)CN1C(CN(Cc2ccccc2)C1=O)Cc1ccccc1)c
1ccc(OC)cc1
InChI:   InChI=1/C33H41N3O5S/c1-41-31-16-18-32(19-17-31)42(39,40)35(22-28-14-8-9-15-28)24-30(37)25-36-29(20-26-10-4-2-5-11-26)23-34(33(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,37H,8-9,14-15,20-25H2,1H3/t29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.773 g/mol  logS: -6.35335  SlogP: 5.05247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152908  Sterimol/B1: 2.11307  Sterimol/B2: 2.21374  Sterimol/B3: 8.20437
  Sterimol/B4: 13.6475  Sterimol/L: 18.6327 
 
 Surface and Volume Properties
  Accessible surface: 911.21  Positive charged surface: 591.227  Negative charged surface: 319.983  Volume: 576.5
  Hydrophobic surface: 814.328  Hydrophilic surface: 96.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.