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ASINEX-ZINC00124387

 MMsINC code: MMs00079086
Type: Neutral
Formula: C10H8N4S2
SMILES:   s1c(nnc1SCc1ccccc1C#N)N
InChI:   InChI=1/C10H8N4S2/c11-5-7-3-1-2-4-8(7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -4.78594  SlogP: 2.55068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304872  Sterimol/B1: 2.43344  Sterimol/B2: 2.86848  Sterimol/B3: 3.60619
  Sterimol/B4: 6.635  Sterimol/L: 15.1549 
 
 Surface and Volume Properties
  Accessible surface: 454.324  Positive charged surface: 210.81  Negative charged surface: 243.514  Volume: 216.375
  Hydrophobic surface: 223.001  Hydrophilic surface: 231.323
 
 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.