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ASINEX-ZINC04130578

 MMsINC code: MMs00307822
Type: Neutral
Formula: C17H21N5OS2
SMILES:   S(CCC)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C17H21N5OS2/c1-4-8-24-17-21-20-15(22(17)10-14-6-5-7-23-14)11-25-16-18-12(2)9-13(3)19-16/h5-7,9H,4,8,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.521 g/mol  logS: -6.30148  SlogP: 4.65344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514092  Sterimol/B1: 3.27737  Sterimol/B2: 3.2995  Sterimol/B3: 4.35795
  Sterimol/B4: 8.27544  Sterimol/L: 19.3461 
 
 Surface and Volume Properties
  Accessible surface: 669.157  Positive charged surface: 392.067  Negative charged surface: 277.091  Volume: 353.625
  Hydrophobic surface: 504.709  Hydrophilic surface: 164.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.