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CHEMBRIDGE-ZINC04810359

 MMsINC code: MMs00788937
Type: Neutral
Formula: C14H11BrN4OS
SMILES:   BrC=1C=Nc2n(ncc2C(=O)Nc2ccccc2SC)C=1
InChI:   InChI=1/C14H11BrN4OS/c1-21-12-5-3-2-4-11(12)18-14(20)10-7-17-19-8-9(15)6-16-13(10)19/h2-8H,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.239 g/mol  logS: -4.75491  SlogP: 3.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159781  Sterimol/B1: 2.36189  Sterimol/B2: 2.54905  Sterimol/B3: 3.22648
  Sterimol/B4: 7.33181  Sterimol/L: 16.7404 
 
 Surface and Volume Properties
  Accessible surface: 545.27  Positive charged surface: 244.846  Negative charged surface: 300.424  Volume: 285.125
  Hydrophobic surface: 425.341  Hydrophilic surface: 119.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.