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CHEMBLOCK-ZINC02451703

 MMsINC code: MMs00531753
Type: Neutral
Formula: C10H6N4S2
SMILES:   S1c2c(-n3c1nnc3SCC#N)cccc2
InChI:   InChI=1/C10H6N4S2/c11-5-6-15-9-12-13-10-14(9)7-3-1-2-4-8(7)16-10/h1-4H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -4.90755  SlogP: 2.34758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00777256  Sterimol/B1: 2.37391  Sterimol/B2: 2.3762  Sterimol/B3: 2.56485
  Sterimol/B4: 6.65676  Sterimol/L: 13.3709 
 
 Surface and Volume Properties
  Accessible surface: 420.175  Positive charged surface: 175.418  Negative charged surface: 244.757  Volume: 209.25
  Hydrophobic surface: 240.409  Hydrophilic surface: 179.766
 
 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.