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CHEMBRIDGE-ZINC00043003

 MMsINC code: MMs00584535
Type: Neutral
Formula: C17H12N2S2
SMILES:   s1c2c(nc1CSc1c3ncccc3ccc1)cccc2
InChI:   InChI=1/C17H12N2S2/c1-2-8-14-13(7-1)19-16(21-14)11-20-15-9-3-5-12-6-4-10-18-17(12)15/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -5.27965  SlogP: 5.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039265  Sterimol/B1: 2.99747  Sterimol/B2: 4.53149  Sterimol/B3: 4.88607
  Sterimol/B4: 5.46089  Sterimol/L: 17.1783 
 
 Surface and Volume Properties
  Accessible surface: 543.725  Positive charged surface: 284.947  Negative charged surface: 253.319  Volume: 283.5
  Hydrophobic surface: 473.23  Hydrophilic surface: 70.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.