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PUBCHEM-ZINC03735724

 MMsINC code: MMs03063634
Type: Ionized
Formula: C17H23BrN2OS+2
SMILES:   Brc1cc(C([NH+]2CCC[NH2+]CC2)c2sccc2)c(OC)cc1
InChI:   InChI=1/C17H21BrN2OS/c1-21-15-6-5-13(18)12-14(15)17(16-4-2-11-22-16)20-9-3-7-19-8-10-20/h2,4-6,11-12,17,19H,3,7-10H2,1H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.354 g/mol  logS: -4.04044  SlogP: 1.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272226  Sterimol/B1: 2.36374  Sterimol/B2: 4.7133  Sterimol/B3: 6.90204
  Sterimol/B4: 8.1597  Sterimol/L: 12.6761 
 
 Surface and Volume Properties
  Accessible surface: 580.874  Positive charged surface: 376.26  Negative charged surface: 204.614  Volume: 342.125
  Hydrophobic surface: 520.457  Hydrophilic surface: 60.417
 
 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:


MMs03063633
PUBCHEM-ZINC03735724