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MAYBRIDGE-ZINC00151710

 MMsINC code: MMs02141886
Type: Neutral
Formula: C11H10N4O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1ncn(c1)C
InChI:   InChI=1/C11H10N4O2S/c1-15-7-11(13-8-15)18(16,17)14-10-4-2-9(6-12)3-5-10/h2-5,7-8,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.293 g/mol  logS: -2.20714  SlogP: 1.45178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184431  Sterimol/B1: 3.52247  Sterimol/B2: 3.52885  Sterimol/B3: 4.0747
  Sterimol/B4: 6.86374  Sterimol/L: 13.3181 
 
 Surface and Volume Properties
  Accessible surface: 468.229  Positive charged surface: 283.252  Negative charged surface: 184.977  Volume: 228
  Hydrophobic surface: 279.542  Hydrophilic surface: 188.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.