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SIAL-ZINC04542844

 MMsINC code: MMs03920997
Type: Neutral
Formula: C7H3N3S
SMILES:   s1ccnc1C=C(C#N)C#N
InChI:   InChI=1/C7H3N3S/c8-4-6(5-9)3-7-10-1-2-11-7/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.188 g/mol  logS: -1.33004  SlogP: 1.57367  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59682e-07  Sterimol/B1: 2.18486  Sterimol/B2: 2.18514  Sterimol/B3: 3.83199
  Sterimol/B4: 4.63139  Sterimol/L: 11.7831 
 
 Surface and Volume Properties
  Accessible surface: 335.844  Positive charged surface: 153.576  Negative charged surface: 182.268  Volume: 144.25
  Hydrophobic surface: 179.626  Hydrophilic surface: 156.218
 
 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.