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SIAL-ZINC04542627

 MMsINC code: MMs03920719
Type: Neutral
Formula: C8H5N3S
SMILES:   s1cc(nc1C=C(C#N)C#N)C
InChI:   InChI=1/C8H5N3S/c1-6-5-12-8(11-6)2-7(3-9)4-10/h2,5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.215 g/mol  logS: -1.64343  SlogP: 1.88209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120644  Sterimol/B1: 2.18518  Sterimol/B2: 2.51196  Sterimol/B3: 2.77414
  Sterimol/B4: 5.06346  Sterimol/L: 12.4284 
 
 Surface and Volume Properties
  Accessible surface: 361.907  Positive charged surface: 173.662  Negative charged surface: 188.245  Volume: 160.375
  Hydrophobic surface: 198.496  Hydrophilic surface: 163.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.