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NCID-ZINC01686130

 MMsINC code: MMs02319138
Type: Neutral
Formula: C9H13BrCl2NS+
SMILES:   Brc1sccc1C[NH+](CCCl)CCCl
InChI:   InChI=1/C9H12BrCl2NS/c10-9-8(1-6-14-9)7-13(4-2-11)5-3-12/h1,6H,2-5,7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.086 g/mol  logS: -3.8179  SlogP: 2.6395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157456  Sterimol/B1: 2.63461  Sterimol/B2: 3.83877  Sterimol/B3: 5.30071
  Sterimol/B4: 5.62628  Sterimol/L: 13.1415 
 
 Surface and Volume Properties
  Accessible surface: 464.026  Positive charged surface: 162.965  Negative charged surface: 301.062  Volume: 243.375
  Hydrophobic surface: 307.593  Hydrophilic surface: 156.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02319139
NCID-ZINC01686130