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ENAMINE-ZINC05861696

 MMsINC code: MMs01643154
Type: Neutral
Formula: C20H28N4O2S
SMILES:   S(CC(=O)N(C)C)c1nnc(n1C1CCCCC1C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O2S/c1-14-7-5-6-8-17(14)24-19(15-9-11-16(26-4)12-10-15)21-22-20(24)27-13-18(25)23(2)3/h9-12,14,17H,5-8,13H2,1-4H3/t14-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=450.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -5.97606  SlogP: 3.9807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064284  Sterimol/B1: 2.28383  Sterimol/B2: 3.44211  Sterimol/B3: 6.17074
  Sterimol/B4: 6.55857  Sterimol/L: 19.703 
 
 Surface and Volume Properties
  Accessible surface: 634.339  Positive charged surface: 478.43  Negative charged surface: 155.91  Volume: 370.5
  Hydrophobic surface: 541.34  Hydrophilic surface: 92.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.