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CHEMDIV-ZINC05012900

 MMsINC code: MMs00979131
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCCC(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C19H22N4O3S2/c1-14-7-9-15(10-8-14)11-13-20-18(24)6-3-12-21-28(25,26)17-5-2-4-16-19(17)23-27-22-16/h2,4-5,7-10,21H,3,6,11-13H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.29216  SlogP: 2.41709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032451  Sterimol/B1: 2.74282  Sterimol/B2: 4.51135  Sterimol/B3: 4.79136
  Sterimol/B4: 5.21108  Sterimol/L: 22.0386 
 
 Surface and Volume Properties
  Accessible surface: 690.201  Positive charged surface: 422.284  Negative charged surface: 267.916  Volume: 374
  Hydrophobic surface: 467.603  Hydrophilic surface: 222.598
 
 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.