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IBS-ZINC00209492

 MMsINC code: MMs01732679
Type: Neutral
Formula: C7H7BrN3S+
SMILES:   Brc1cc2[nH]c(S)[nH+]c2nc1C
InChI:   InChI=1/C7H6BrN3S/c1-3-4(8)2-5-6(9-3)11-7(12)10-5/h2H,1H3,(H2,9,10,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.14096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.124 g/mol  logS: -4.78261  SlogP: 1.73662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234416  Sterimol/B1: 2.41364  Sterimol/B2: 2.5316  Sterimol/B3: 2.57651
  Sterimol/B4: 5.39311  Sterimol/L: 11.811 
 
 Surface and Volume Properties
  Accessible surface: 381.802  Positive charged surface: 184.497  Negative charged surface: 197.305  Volume: 177.5
  Hydrophobic surface: 225.384  Hydrophilic surface: 156.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01732680
IBS-ZINC00209492