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PUBCHEM-ZINC02141221

 MMsINC code: MMs02876085
Type: Neutral
Formula: C29H31N3OS2
SMILES:   s1c2c(nc1SCC(=O)N1C3CCCc4c3n(CC1)c1c4cc(cc1)C1CCCCC1)cccc2
InChI:   InChI=1/C29H31N3OS2/c33-27(18-34-29-30-23-10-4-5-12-26(23)35-29)31-15-16-32-24-14-13-20(19-7-2-1-3-8-19)17-22(24)21-9-6-11-25(31)28(21)32/h4-5,10,12-14,17,19,25H,1-3,6-9,11,15-16,18H2/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.719 g/mol  logS: -9.54867  SlogP: 7.67247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036676  Sterimol/B1: 3.15934  Sterimol/B2: 3.25129  Sterimol/B3: 5.14839
  Sterimol/B4: 8.77448  Sterimol/L: 23.946 
 
 Surface and Volume Properties
  Accessible surface: 796.389  Positive charged surface: 518.012  Negative charged surface: 272.522  Volume: 477.375
  Hydrophobic surface: 699.356  Hydrophilic surface: 97.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.