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PUBCHEM-ZINC03707131

 MMsINC code: MMs03052013
Type: Ionized
Formula: C20H30N2O2S+2
SMILES:   s1cccc1C([NH+]1CCC[NH2+]CC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C20H28N2O2S/c1-3-23-17-9-8-16(15-18(17)24-4-2)20(19-7-5-14-25-19)22-12-6-10-21-11-13-22/h5,7-9,14-15,20-21H,3-4,6,10-13H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -3.65485  SlogP: 1.5824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198944  Sterimol/B1: 2.49448  Sterimol/B2: 3.73398  Sterimol/B3: 7.38705
  Sterimol/B4: 8.4962  Sterimol/L: 15.2612 
 
 Surface and Volume Properties
  Accessible surface: 651.202  Positive charged surface: 490.595  Negative charged surface: 160.607  Volume: 377.25
  Hydrophobic surface: 540.964  Hydrophilic surface: 110.238
 
 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:


MMs03052012
PUBCHEM-ZINC03707131