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ENAMINE-ZINC03466220

 MMsINC code: MMs01459684
Type: Neutral
Formula: C18H26N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)N(C)C2CCCCC2)C)n1CC
InChI:   InChI=1/C18H26N4OS2/c1-4-22-16(15-11-8-12-24-15)19-20-18(22)25-13(2)17(23)21(3)14-9-6-5-7-10-14/h8,11-14H,4-7,9-10H2,1-3H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.565 g/mol  logS: -6.00088  SlogP: 4.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471112  Sterimol/B1: 2.48837  Sterimol/B2: 3.31969  Sterimol/B3: 4.66698
  Sterimol/B4: 6.93361  Sterimol/L: 20.3575 
 
 Surface and Volume Properties
  Accessible surface: 636.894  Positive charged surface: 407.468  Negative charged surface: 229.426  Volume: 362
  Hydrophobic surface: 518.816  Hydrophilic surface: 118.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.