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NCID-ZINC05615160

 MMsINC code: MMs02480582
Type: Ionized
Formula: C36H38N4O2S2+2
SMILES:   S1c2c(C(=O)c3c1cccc3)c(NCCC[NH+]1CC[NH+](CC1)CCCNc1c3c(Sc4c(
cccc4)C3=O)ccc1)ccc2
InChI:   InChI=1/C36H36N4O2S2/c41-35-25-9-1-3-13-29(25)43-31-15-5-11-27(33(31)35)37-17-7-19-39-21-23-40(24-22-39)20-8-18-38-28-12-6-16-32-34(28)36(42)26-10-2-4-14-30(26)44-32/h1-6,9-16,37-38H,7-8,17-24H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 622.858 g/mol  logS: -8.42524  SlogP: 4.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659184  Sterimol/B1: 2.35923  Sterimol/B2: 2.59344  Sterimol/B3: 8.52151
  Sterimol/B4: 9.50673  Sterimol/L: 26.9048 
 
 Surface and Volume Properties
  Accessible surface: 995.276  Positive charged surface: 653.342  Negative charged surface: 341.935  Volume: 604.25
  Hydrophobic surface: 817.394  Hydrophilic surface: 177.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02480581
NCID-ZINC05615160