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CHEMDIV-ZINC05068351

 MMsINC code: MMs00986888
Type: Neutral
Formula: C18H26N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C18H26N4O3S2/c1-3-12(2)20-18(23)14-9-7-13(8-10-14)11-19-27(24,25)16-6-4-5-15-17(16)22-26-21-15/h4-6,12-14,19H,3,7-11H2,1-2H3,(H,20,23)/t12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.563 g/mol  logS: -3.5501  SlogP: 2.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126896  Sterimol/B1: 2.39852  Sterimol/B2: 4.0375  Sterimol/B3: 5.6393
  Sterimol/B4: 7.75844  Sterimol/L: 17.2272 
 
 Surface and Volume Properties
  Accessible surface: 636.185  Positive charged surface: 416.314  Negative charged surface: 219.872  Volume: 368
  Hydrophobic surface: 404.208  Hydrophilic surface: 231.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.