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IBS-ZINC00538904

 MMsINC code: MMs01750238
Type: Neutral
Formula: C15H13N3OS
SMILES:   S1\C(=C\c2n(ccc2)C)\C(=O)N=C1Nc1ccccc1
InChI:   InChI=1/C15H13N3OS/c1-18-9-5-8-12(18)10-13-14(19)17-15(20-13)16-11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,19)/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -3.49944  SlogP: 3.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755361  Sterimol/B1: 2.24672  Sterimol/B2: 3.61015  Sterimol/B3: 5.19337
  Sterimol/B4: 5.59687  Sterimol/L: 15.5758 
 
 Surface and Volume Properties
  Accessible surface: 509.635  Positive charged surface: 284.874  Negative charged surface: 224.761  Volume: 264
  Hydrophobic surface: 386.927  Hydrophilic surface: 122.708
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.