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ENAMINE-ZINC06084488

 MMsINC code: MMs01654141
Type: Neutral
Formula: C19H20N4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1nccc(N2CCOCC2)c1)CC
InChI:   InChI=1/C19H20N4O2S/c1-2-13-3-4-15-17(11-13)26-19(21-15)22-18(24)16-12-14(5-6-20-16)23-7-9-25-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -4.74453  SlogP: 3.34257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141502  Sterimol/B1: 2.13518  Sterimol/B2: 4.09142  Sterimol/B3: 4.31799
  Sterimol/B4: 5.6692  Sterimol/L: 21.139 
 
 Surface and Volume Properties
  Accessible surface: 632.605  Positive charged surface: 435.309  Negative charged surface: 197.296  Volume: 342.375
  Hydrophobic surface: 493.646  Hydrophilic surface: 138.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.