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KEYORGANICS-ZINC00126825

 MMsINC code: MMs02092539
Type: Neutral
Formula: C13H12N4S2
SMILES:   S(C)c1nc(nc(N)c1C#N)CSc1ccccc1
InChI:   InChI=1/C13H12N4S2/c1-18-13-10(7-14)12(15)16-11(17-13)8-19-9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -4.62459  SlogP: 3.21108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690328  Sterimol/B1: 2.49349  Sterimol/B2: 3.75569  Sterimol/B3: 3.99435
  Sterimol/B4: 8.4631  Sterimol/L: 16.3552 
 
 Surface and Volume Properties
  Accessible surface: 520.825  Positive charged surface: 277.257  Negative charged surface: 243.568  Volume: 262.25
  Hydrophobic surface: 289.096  Hydrophilic surface: 231.729
 
 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.