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CHEMBRIDGE-ZINC04739787

 MMsINC code: MMs00781619
Type: Tautomer
Formula: C15H10BrN3S
SMILES:   Brc1sc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C15H10BrN3S/c1-9-2-4-12-13(6-9)19-15(18-12)10(8-17)7-11-3-5-14(16)20-11/h2-7H,1H3,(H,18,19)/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.236 g/mol  logS: -5.95288  SlogP: 4.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120861  Sterimol/B1: 2.75005  Sterimol/B2: 5.11248  Sterimol/B3: 5.65745
  Sterimol/B4: 7.09025  Sterimol/L: 13.4577 
 
 Surface and Volume Properties
  Accessible surface: 527.754  Positive charged surface: 230.364  Negative charged surface: 297.389  Volume: 277
  Hydrophobic surface: 410.765  Hydrophilic surface: 116.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00781618
CHEMBRIDGE-ZINC04739787