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BACHEM-ZINC00002248

 MMsINC code: MMs00482026
Type: Neutral
Formula: C12H16N2S
SMILES:   S1CCCN=C1Nc1c(cccc1C)C
InChI:   InChI=1/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.34 g/mol  logS: -3.40113  SlogP: 3.20824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15405  Sterimol/B1: 2.39501  Sterimol/B2: 2.54455  Sterimol/B3: 4.80213
  Sterimol/B4: 6.95967  Sterimol/L: 12.3072 
 
 Surface and Volume Properties
  Accessible surface: 430.415  Positive charged surface: 296.577  Negative charged surface: 133.838  Volume: 223.75
  Hydrophobic surface: 383.044  Hydrophilic surface: 47.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.