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CHEMDIV-ZINC00267451

 MMsINC code: MMs00848547
Type: Neutral
Formula: C10H10BrN2S+
SMILES:   BrC1Cn2c3c([nH+]c2SC1)cccc3
InChI:   InChI=1/C10H9BrN2S/c11-7-5-13-9-4-2-1-3-8(9)12-10(13)14-6-7/h1-4,7H,5-6H2/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=12.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.174 g/mol  logS: -4.53971  SlogP: 3.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352729  Sterimol/B1: 2.85701  Sterimol/B2: 3.0161  Sterimol/B3: 4.06177
  Sterimol/B4: 4.33126  Sterimol/L: 12.6136 
 
 Surface and Volume Properties
  Accessible surface: 412.235  Positive charged surface: 206.716  Negative charged surface: 205.519  Volume: 209.875
  Hydrophobic surface: 230.912  Hydrophilic surface: 181.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00848548
CHEMDIV-ZINC00267451