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ENAMINE-ZINC05123976

 MMsINC code: MMs01590011
Type: Neutral
Formula: C11H12N2S
SMILES:   S\1C=C(N(C)/C/1=N\c1ccccc1)C
InChI:   InChI=1/C11H12N2S/c1-9-8-14-11(13(9)2)12-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -2.5222  SlogP: 3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435689  Sterimol/B1: 2.49921  Sterimol/B2: 3.26162  Sterimol/B3: 3.74082
  Sterimol/B4: 4.37355  Sterimol/L: 13.0697 
 
 Surface and Volume Properties
  Accessible surface: 416.305  Positive charged surface: 244.677  Negative charged surface: 171.628  Volume: 202.375
  Hydrophobic surface: 371.199  Hydrophilic surface: 45.106
 
 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.