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PUBCHEM-ZINC03703008

 MMsINC code: MMs03049783
Type: Ionized
Formula: C20H19BrNOS+
SMILES:   Brc1sc(cc1)C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C20H18BrNOS/c21-19-9-8-18(24-19)20-17-7-6-16(12-15(17)10-11-22-20)23-13-14-4-2-1-3-5-14/h1-9,12,20,22H,10-11,13H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.348 g/mol  logS: -6.07936  SlogP: 4.66037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503453  Sterimol/B1: 3.75752  Sterimol/B2: 4.29879  Sterimol/B3: 5.20962
  Sterimol/B4: 6.02221  Sterimol/L: 17.6965 
 
 Surface and Volume Properties
  Accessible surface: 641.446  Positive charged surface: 340.793  Negative charged surface: 300.653  Volume: 352.125
  Hydrophobic surface: 598.255  Hydrophilic surface: 43.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03049782
PUBCHEM-ZINC03703008