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ASINEX-ZINC04966244

 MMsINC code: MMs00415087
Type: Neutral
Formula: C14H14N4S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCC=C)C)c1
InChI:   InChI=1/C14H14N4S/c1-3-6-15-13-8-10(2)16-14-9-11(17-18(13)14)12-5-4-7-19-12/h3-5,7-9,15H,1,6H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -3.54626  SlogP: 3.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017641  Sterimol/B1: 2.36287  Sterimol/B2: 2.66175  Sterimol/B3: 2.75551
  Sterimol/B4: 9.72152  Sterimol/L: 14.9602 
 
 Surface and Volume Properties
  Accessible surface: 526.368  Positive charged surface: 282.22  Negative charged surface: 244.147  Volume: 261.375
  Hydrophobic surface: 414.149  Hydrophilic surface: 112.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.