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CHEMBLOCK-ZINC02360988

 MMsINC code: MMs00531423
Type: Neutral
Formula: C11H8N4S2
SMILES:   S1c2c(-n3c1nnc3SCCC#N)cccc2
InChI:   InChI=1/C11H8N4S2/c12-6-3-7-16-10-13-14-11-15(10)8-4-1-2-5-9(8)17-11/h1-2,4-5H,3,7H2

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Potential Energy
Epot(MMFF94)=47.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -4.78947  SlogP: 2.73768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106554  Sterimol/B1: 2.37392  Sterimol/B2: 2.3768  Sterimol/B3: 2.56327
  Sterimol/B4: 6.85974  Sterimol/L: 15.3392 
 
 Surface and Volume Properties
  Accessible surface: 453.376  Positive charged surface: 211.054  Negative charged surface: 242.322  Volume: 227.625
  Hydrophobic surface: 281.953  Hydrophilic surface: 171.423
 
 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.