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CHEMDIV-ZINC05068395

 MMsINC code: MMs00986899
Type: Neutral
Formula: C18H26N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC1CCC(CC1)C(=O)NCCCC
InChI:   InChI=1/C18H26N4O3S2/c1-2-3-11-19-18(23)14-9-7-13(8-10-14)12-20-27(24,25)16-6-4-5-15-17(16)22-26-21-15/h4-6,13-14,20H,2-3,7-12H2,1H3,(H,19,23)/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.563 g/mol  logS: -3.73811  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939613  Sterimol/B1: 2.32478  Sterimol/B2: 4.49344  Sterimol/B3: 5.53408
  Sterimol/B4: 7.89648  Sterimol/L: 19.0101 
 
 Surface and Volume Properties
  Accessible surface: 651.994  Positive charged surface: 440.465  Negative charged surface: 211.529  Volume: 370
  Hydrophobic surface: 432.039  Hydrophilic surface: 219.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.