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ENAMINE-ZINC03310279

 MMsINC code: MMs01363447
Type: Neutral
Formula: C12H14N2OS
SMILES:   s1c2c(nc1CCC(=O)N(C)C)cccc2
InChI:   InChI=1/C12H14N2OS/c1-14(2)12(15)8-7-11-13-9-5-3-4-6-10(9)16-11/h3-6H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -1.88534  SlogP: 2.31707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695387  Sterimol/B1: 3.53762  Sterimol/B2: 3.69259  Sterimol/B3: 3.88912
  Sterimol/B4: 4.04266  Sterimol/L: 15.2984 
 
 Surface and Volume Properties
  Accessible surface: 463.976  Positive charged surface: 316.491  Negative charged surface: 147.485  Volume: 228
  Hydrophobic surface: 412.36  Hydrophilic surface: 51.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.