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PUBCHEM-ZINC06173322

 MMsINC code: MMs03579954
Type: Neutral
Formula: C29H33N4O4S2+
SMILES:   S(CC(=O)N1CCc2c(C1)cccc2)c1[n+](c2c([nH]1)cc(S(=O)(=O)N(CC)C
C)cc2)-c1ccccc1OC
InChI:   InChI=1/C29H32N4O4S2/c1-4-32(5-2)39(35,36)23-14-15-25-24(18-23)30-29(33(25)26-12-8-9-13-27(26)37-3)38-20-28(34)31-17-16-21-10-6-7-11-22(21)19-31/h6-15,18H,4-5,16-17,19-20H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.739 g/mol  logS: -7.75791  SlogP: 4.42707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084004  Sterimol/B1: 3.113  Sterimol/B2: 3.52115  Sterimol/B3: 6.36941
  Sterimol/B4: 11.7132  Sterimol/L: 20.5037 
 
 Surface and Volume Properties
  Accessible surface: 880.979  Positive charged surface: 568.142  Negative charged surface: 312.838  Volume: 527.25
  Hydrophobic surface: 704.817  Hydrophilic surface: 176.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.