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CHEMBRIDGE-ZINC01251019

 MMsINC code: MMs00693588
Type: Neutral
Formula: C15H10BrN3S2
SMILES:   Brc1ccc(cc1)CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C15H10BrN3S2/c16-11-7-5-10(6-8-11)9-20-14-17-18-15-19(14)12-3-1-2-4-13(12)21-15/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.302 g/mol  logS: -7.38847  SlogP: 5.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540868  Sterimol/B1: 2.50606  Sterimol/B2: 3.61747  Sterimol/B3: 3.61875
  Sterimol/B4: 7.48707  Sterimol/L: 16.9372 
 
 Surface and Volume Properties
  Accessible surface: 542.951  Positive charged surface: 204.258  Negative charged surface: 338.694  Volume: 295.5
  Hydrophobic surface: 451.938  Hydrophilic surface: 91.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.