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PUBCHEM-ZINC00562933

 MMsINC code: MMs02704149
Type: Neutral
Formula: C12H14N2S
SMILES:   s1c(C)c(nc1Nc1ccc(cc1)C)C
InChI:   InChI=1/C12H14N2S/c1-8-4-6-11(7-5-8)14-12-13-9(2)10(3)15-12/h4-7H,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -3.57727  SlogP: 3.81196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313515  Sterimol/B1: 2.6763  Sterimol/B2: 2.8443  Sterimol/B3: 3.07988
  Sterimol/B4: 5.07041  Sterimol/L: 14.0221 
 
 Surface and Volume Properties
  Accessible surface: 447.479  Positive charged surface: 271.002  Negative charged surface: 176.478  Volume: 219.5
  Hydrophobic surface: 401.003  Hydrophilic surface: 46.476
 
 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.