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CHEMDIV-ZINC05068388

 MMsINC code: MMs00986897
Type: Neutral
Formula: C18H26N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC1CCC(CC1)C(=O)N(CC)CC
InChI:   InChI=1/C18H26N4O3S2/c1-3-22(4-2)18(23)14-10-8-13(9-11-14)12-19-27(24,25)16-7-5-6-15-17(16)21-26-20-15/h5-7,13-14,19H,3-4,8-12H2,1-2H3/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.563 g/mol  logS: -3.24234  SlogP: 2.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718559  Sterimol/B1: 2.48264  Sterimol/B2: 3.68471  Sterimol/B3: 6.04542
  Sterimol/B4: 6.32674  Sterimol/L: 18.6219 
 
 Surface and Volume Properties
  Accessible surface: 639.904  Positive charged surface: 418.177  Negative charged surface: 221.726  Volume: 369
  Hydrophobic surface: 406.842  Hydrophilic surface: 233.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.