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PUBCHEM-ZINC03130241

 MMsINC code: MMs02998368
Type: Neutral
Formula: C10H6N2OS
SMILES:   s1c(ccc1C=C(C#N)C#N)C(=O)C
InChI:   InChI=1/C10H6N2OS/c1-7(13)10-3-2-9(14-10)4-8(5-11)6-12/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.237 g/mol  logS: -2.90045  SlogP: 2.38127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101221  Sterimol/B1: 2.37496  Sterimol/B2: 2.37515  Sterimol/B3: 3.40189
  Sterimol/B4: 5.66479  Sterimol/L: 13.3048 
 
 Surface and Volume Properties
  Accessible surface: 389.551  Positive charged surface: 173.099  Negative charged surface: 216.452  Volume: 184
  Hydrophobic surface: 210.938  Hydrophilic surface: 178.613
 
 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.