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PUBCHEM-ZINC06858567

 MMsINC code: MMs03878152
Type: Ionized
Formula: C21H28N5O2S+
SMILES:   S(=O)(Cc1nccc(OCC[NH+]2CCN(CC2)C)c1C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H27N5O2S/c1-16-19(15-29(27)21-23-17-5-3-4-6-18(17)24-21)22-8-7-20(16)28-14-13-26-11-9-25(2)10-12-26/h3-8H,9-15H2,1-2H3,(H,23,24)/p+1/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -3.49025  SlogP: 1.04962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065607  Sterimol/B1: 3.40559  Sterimol/B2: 4.49139  Sterimol/B3: 6.00821
  Sterimol/B4: 6.45227  Sterimol/L: 18.3359 
 
 Surface and Volume Properties
  Accessible surface: 709.652  Positive charged surface: 547.124  Negative charged surface: 162.528  Volume: 401.875
  Hydrophobic surface: 596.345  Hydrophilic surface: 113.307
 
 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: 1
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Parent related molecule:


MMs03878151
PUBCHEM-ZINC06858567