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MAYBRIDGE-ZINC00149467

 MMsINC code: MMs02141381
Type: Neutral
Formula: C15H11N3S2
SMILES:   s1c(c(-c2ccccc2)c(C#N)c1SC)-c1n[nH]cc1
InChI:   InChI=1/C15H11N3S2/c1-19-15-11(9-16)13(10-5-3-2-4-6-10)14(20-15)12-7-8-17-18-12/h2-8H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -5.94862  SlogP: 4.39878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767758  Sterimol/B1: 3.35006  Sterimol/B2: 3.38958  Sterimol/B3: 5.63338
  Sterimol/B4: 6.91867  Sterimol/L: 14.1334 
 
 Surface and Volume Properties
  Accessible surface: 508.673  Positive charged surface: 260.726  Negative charged surface: 247.947  Volume: 272.625
  Hydrophobic surface: 334.902  Hydrophilic surface: 173.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.