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PUBCHEM-ZINC04268505

 MMsINC code: MMs03110144
Type: Neutral
Formula: C11H12N2S
SMILES:   S(C(C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C11H12N2S/c1-8(2)14-11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -4.1215  SlogP: 3.1303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443364  Sterimol/B1: 2.3577  Sterimol/B2: 3.05565  Sterimol/B3: 3.71779
  Sterimol/B4: 5.99796  Sterimol/L: 12.9643 
 
 Surface and Volume Properties
  Accessible surface: 406.046  Positive charged surface: 250.252  Negative charged surface: 150.214  Volume: 201.625
  Hydrophobic surface: 284.972  Hydrophilic surface: 121.074
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.