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OAKWOOD-ZINC04245341

 MMsINC code: MMs02549841
Type: Neutral
Formula: C11H12N2S
SMILES:   s1c(nc(C)c1C)-c1cc(N)ccc1
InChI:   InChI=1/C11H12N2S/c1-7-8(2)14-11(13-7)9-4-3-5-10(12)6-9/h3-6H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.28783  SlogP: 3.00914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110419  Sterimol/B1: 2.31673  Sterimol/B2: 2.51216  Sterimol/B3: 2.51353
  Sterimol/B4: 5.98423  Sterimol/L: 12.8085 
 
 Surface and Volume Properties
  Accessible surface: 419.126  Positive charged surface: 250.201  Negative charged surface: 168.925  Volume: 203.375
  Hydrophobic surface: 343.088  Hydrophilic surface: 76.038
 
 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.