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PUBCHEM-ZINC03717914

 MMsINC code: MMs03055903
Type: Ionized
Formula: C19H28N2OS+2
SMILES:   s1cc(cc1C([NH+]1CCC[NH2+]CC1)c1cc(OCC)ccc1)C
InChI:   InChI=1/C19H26N2OS/c1-3-22-17-7-4-6-16(13-17)19(18-12-15(2)14-23-18)21-10-5-8-20-9-11-21/h4,6-7,12-14,19-20H,3,5,8-11H2,1-2H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.512 g/mol  logS: -3.43773  SlogP: 1.49212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128315  Sterimol/B1: 2.33681  Sterimol/B2: 4.80718  Sterimol/B3: 6.0296
  Sterimol/B4: 8.48157  Sterimol/L: 15.7488 
 
 Surface and Volume Properties
  Accessible surface: 619.668  Positive charged surface: 460.322  Negative charged surface: 159.346  Volume: 349.25
  Hydrophobic surface: 532.772  Hydrophilic surface: 86.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03055902
PUBCHEM-ZINC03717914