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ASINEX-ZINC00134118

 MMsINC code: MMs00080765
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(cnc1NC(=O)C)Cc1ccc(cc1)C
InChI:   InChI=1/C13H14N2OS/c1-9-3-5-11(6-4-9)7-12-8-14-13(17-12)15-10(2)16/h3-6,8H,7H2,1-2H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.49547  SlogP: 3.00069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908436  Sterimol/B1: 2.34558  Sterimol/B2: 3.22472  Sterimol/B3: 4.24576
  Sterimol/B4: 6.212  Sterimol/L: 15.7621 
 
 Surface and Volume Properties
  Accessible surface: 487.594  Positive charged surface: 295.149  Negative charged surface: 192.445  Volume: 237.375
  Hydrophobic surface: 411.613  Hydrophilic surface: 75.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.