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CHEMDIV-ZINC00087694

 MMsINC code: MMs00831746
Type: Neutral
Formula: C13H9BrN4OS
SMILES:   Brc1cc(cnc1)C(=O)Nc1c2nsnc2ccc1C
InChI:   InChI=1/C13H9BrN4OS/c1-7-2-3-10-12(18-20-17-10)11(7)16-13(19)8-4-9(14)6-15-5-8/h2-6H,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.212 g/mol  logS: -3.85734  SlogP: 3.40952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922455  Sterimol/B1: 2.16077  Sterimol/B2: 3.45662  Sterimol/B3: 4.28174
  Sterimol/B4: 8.18193  Sterimol/L: 14.8066 
 
 Surface and Volume Properties
  Accessible surface: 501.752  Positive charged surface: 266.228  Negative charged surface: 235.524  Volume: 265.5
  Hydrophobic surface: 343.495  Hydrophilic surface: 158.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.