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PUBCHEM-ZINC04788561

 MMsINC code: MMs03171453
Type: Neutral
Formula: C26H29N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\CCc1ccccc1)C1CCCC
C1
InChI:   InChI=1/C26H29N3OS2/c1-2-28-21-15-9-10-16-22(21)31-25(28)23-24(30)29(20-13-7-4-8-14-20)26(32-23)27-18-17-19-11-5-3-6-12-19/h3,5-6,9-12,15-16,20H,2,4,7-8,13-14,17-18H2,1H3/b25-23+,27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.67 g/mol  logS: -7.35705  SlogP: 6.29447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669271  Sterimol/B1: 1.9916  Sterimol/B2: 4.02226  Sterimol/B3: 5.42965
  Sterimol/B4: 11.2766  Sterimol/L: 18.9904 
 
 Surface and Volume Properties
  Accessible surface: 761.85  Positive charged surface: 490.989  Negative charged surface: 270.861  Volume: 448.125
  Hydrophobic surface: 663.456  Hydrophilic surface: 98.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.