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CHEMBRIDGE-ZINC00281481

 MMsINC code: MMs00600786
Type: Neutral
Formula: C10H10BrN2S+
SMILES:   BrC(CSc1[nH+]c2c([nH]1)cccc2)=C
InChI:   InChI=1/C10H9BrN2S/c1-7(11)6-14-10-12-8-4-2-3-5-9(8)13-10/h2-5H,1,6H2,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=5.61811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.174 g/mol  logS: -5.05864  SlogP: 3.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029611  Sterimol/B1: 2.18455  Sterimol/B2: 3.40508  Sterimol/B3: 3.86265
  Sterimol/B4: 4.93316  Sterimol/L: 14.0689 
 
 Surface and Volume Properties
  Accessible surface: 448.216  Positive charged surface: 216.771  Negative charged surface: 231.445  Volume: 216.75
  Hydrophobic surface: 309.15  Hydrophilic surface: 139.066
 
 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


MMs00600787
CHEMBRIDGE-ZINC00281481