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ENAMINE-ZINC05978539

 MMsINC code: MMs01649365
Type: Neutral
Formula: C13H16N2OS
SMILES:   s1c2c(nc1CCC(=O)NC(C)C)cccc2
InChI:   InChI=1/C13H16N2OS/c1-9(2)14-12(16)7-8-13-15-10-5-3-4-6-11(10)17-13/h3-6,9H,7-8H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -2.64575  SlogP: 2.75347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417059  Sterimol/B1: 2.50713  Sterimol/B2: 2.54976  Sterimol/B3: 4.16806
  Sterimol/B4: 5.266  Sterimol/L: 16.4905 
 
 Surface and Volume Properties
  Accessible surface: 501.941  Positive charged surface: 313.044  Negative charged surface: 188.897  Volume: 242.75
  Hydrophobic surface: 399.225  Hydrophilic surface: 102.716
 
 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.