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PUBCHEM-ZINC03702925

 MMsINC code: MMs03049715
Type: Ionized
Formula: C20H30N2O2S+2
SMILES:   s1cccc1C1[NH2+]CCc2c1cc(OCC[NH+](CC)CC)c(OC)c2
InChI:   InChI=1/C20H28N2O2S/c1-4-22(5-2)10-11-24-18-14-16-15(13-17(18)23-3)8-9-21-20(16)19-7-6-12-25-19/h6-7,12-14,20-21H,4-5,8-11H2,1-3H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -3.48811  SlogP: 1.36457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908613  Sterimol/B1: 2.55998  Sterimol/B2: 4.73927  Sterimol/B3: 5.50539
  Sterimol/B4: 6.60839  Sterimol/L: 14.9011 
 
 Surface and Volume Properties
  Accessible surface: 623.328  Positive charged surface: 460.775  Negative charged surface: 162.553  Volume: 375.5
  Hydrophobic surface: 525.707  Hydrophilic surface: 97.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03049714
PUBCHEM-ZINC03702925