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PUBCHEM-ZINC03703006

 MMsINC code: MMs03049779
Type: Ionized
Formula: C15H17BrNOS+
SMILES:   Brc1sc(cc1)C1[NH2+]CCc2c1ccc(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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.277 g/mol  logS: -4.63867  SlogP: 3.21367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792654  Sterimol/B1: 3.66697  Sterimol/B2: 4.58364  Sterimol/B3: 4.98292
  Sterimol/B4: 6.01254  Sterimol/L: 14.5997 
 
 Surface and Volume Properties
  Accessible surface: 548.577  Positive charged surface: 316.144  Negative charged surface: 232.433  Volume: 289.125
  Hydrophobic surface: 484.483  Hydrophilic surface: 64.094
 
 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:


MMs03049778
PUBCHEM-ZINC03703006