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PUBCHEM-ZINC03703006

 MMsINC code: MMs03049778
Type: Neutral
Formula: C15H16BrNOS
SMILES:   Brc1sc(cc1)C1NCCc2c1ccc(OCC)c2
InChI:   InChI=1/C15H16BrNOS/c1-2-18-11-3-4-12-10(9-11)7-8-17-15(12)13-5-6-14(16)19-13/h3-6,9,15,17H,2,7-8H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.269 g/mol  logS: -4.66306  SlogP: 4.23987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776577  Sterimol/B1: 3.54396  Sterimol/B2: 4.3928  Sterimol/B3: 5.29199
  Sterimol/B4: 6.09903  Sterimol/L: 14.1395 
 
 Surface and Volume Properties
  Accessible surface: 534.147  Positive charged surface: 295.064  Negative charged surface: 239.083  Volume: 282.75
  Hydrophobic surface: 481.543  Hydrophilic surface: 52.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03049779
PUBCHEM-ZINC03703006