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PUBCHEM-ZINC03735724

 MMsINC code: MMs03063633
Type: Neutral
Formula: C17H21BrN2OS
SMILES:   Brc1cc(C(N2CCCNCC2)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/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.338 g/mol  logS: -4.08922  SlogP: 3.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232452  Sterimol/B1: 2.26973  Sterimol/B2: 5.404  Sterimol/B3: 6.57067
  Sterimol/B4: 6.96152  Sterimol/L: 12.3617 
 
 Surface and Volume Properties
  Accessible surface: 555.901  Positive charged surface: 348.986  Negative charged surface: 206.914  Volume: 328
  Hydrophobic surface: 532.205  Hydrophilic surface: 23.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03063634
PUBCHEM-ZINC03735724