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PUBCHEM-ZINC01051068

 MMsINC code: MMs02761244
Type: Neutral
Formula: C18H11N3S2
SMILES:   s1c2c(nc1S\C(=C\c1c3c([nH]c1)cccc3)\C#N)cccc2
InChI:   InChI=1/C18H11N3S2/c19-10-13(9-12-11-20-15-6-2-1-5-14(12)15)22-18-21-16-7-3-4-8-17(16)23-18/h1-9,11,20H/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -6.69967  SlogP: 5.43438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771557  Sterimol/B1: 2.53285  Sterimol/B2: 3.989  Sterimol/B3: 4.92578
  Sterimol/B4: 7.03649  Sterimol/L: 17.4603 
 
 Surface and Volume Properties
  Accessible surface: 557.081  Positive charged surface: 249.811  Negative charged surface: 302.35  Volume: 300.375
  Hydrophobic surface: 435.106  Hydrophilic surface: 121.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02761245
PUBCHEM-ZINC01051068