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PUBCHEM-ZINC03725727

 MMsINC code: MMs03058035
Type: Ionized
Formula: C19H27N2O2S+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1cc(OCC)c(OC)cc1)C
InChI:   InChI=1/C19H26N2O2S/c1-4-23-17-12-15(5-6-16(17)22-3)19(18-11-14(2)13-24-18)21-9-7-20-8-10-21/h5-6,11-13,19-20H,4,7-10H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.503 g/mol  logS: -3.31073  SlogP: 2.13682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306567  Sterimol/B1: 2.53683  Sterimol/B2: 6.39036  Sterimol/B3: 6.77746
  Sterimol/B4: 7.98962  Sterimol/L: 13.8049 
 
 Surface and Volume Properties
  Accessible surface: 643.676  Positive charged surface: 495.474  Negative charged surface: 148.202  Volume: 355.625
  Hydrophobic surface: 567.726  Hydrophilic surface: 75.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03058034
PUBCHEM-ZINC03725727