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ASINEX-ZINC00321311

 MMsINC code: MMs00118382
Type: Neutral
Formula: C13H10BrN2S+
SMILES:   Brc1ccc(Sc2[nH+]c3c([nH]2)cccc3)cc1
InChI:   InChI=1/C13H9BrN2S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=24.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.207 g/mol  logS: -6.31758  SlogP: 3.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134394  Sterimol/B1: 3.46885  Sterimol/B2: 3.93227  Sterimol/B3: 4.44346
  Sterimol/B4: 5.32841  Sterimol/L: 14.0305 
 
 Surface and Volume Properties
  Accessible surface: 478.709  Positive charged surface: 216.586  Negative charged surface: 262.124  Volume: 247.5
  Hydrophobic surface: 417.147  Hydrophilic surface: 61.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00118383
ASINEX-ZINC00321311