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PUBCHEM-ZINC06195265

 MMsINC code: MMs03598171
Type: Ionized
Formula: C24H37N4O5S+
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CC[NH+]1CCOCC1)NCCCOCC
InChI:   InChI=1/C24H36N4O5S/c1-4-32-11-5-6-25-24(34)28(8-7-27-9-12-33-13-10-27)17-19-14-18-15-21(30-2)22(31-3)16-20(18)26-23(19)29/h14-16H,4-13,17H2,1-3H3,(H,25,34)(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.649 g/mol  logS: -4.52352  SlogP: 0.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181967  Sterimol/B1: 2.67646  Sterimol/B2: 5.03442  Sterimol/B3: 7.91663
  Sterimol/B4: 9.84698  Sterimol/L: 19.1954 
 
 Surface and Volume Properties
  Accessible surface: 823.155  Positive charged surface: 677.775  Negative charged surface: 145.38  Volume: 485.875
  Hydrophobic surface: 666.417  Hydrophilic surface: 156.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03598170
PUBCHEM-ZINC06195265