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PUBCHEM-ZINC06792613

 MMsINC code: MMs03860971
Type: Neutral
Formula: C10H12N2S
SMILES:   S\1CCN(C)/C/1=N\c1ccccc1
InChI:   InChI=1/C10H12N2S/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -2.77243  SlogP: 2.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133439  Sterimol/B1: 2.48567  Sterimol/B2: 3.03581  Sterimol/B3: 4.55105
  Sterimol/B4: 4.5771  Sterimol/L: 11.7973 
 
 Surface and Volume Properties
  Accessible surface: 380.014  Positive charged surface: 247.644  Negative charged surface: 132.37  Volume: 187.125
  Hydrophobic surface: 304  Hydrophilic surface: 76.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.