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ASINEX-ZINC01357700

 MMsINC code: MMs00244906
Type: Neutral
Formula: C17H24N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H24N6O3S/c1-13(2)11-18-17(24)14-7-9-22(10-8-14)27(25,26)16-5-3-15(4-6-16)23-12-19-20-21-23/h3-6,12-14H,7-11H2,1-2H3,(H,18,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.484 g/mol  logS: -2.17907  SlogP: 0.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491316  Sterimol/B1: 2.43828  Sterimol/B2: 2.55581  Sterimol/B3: 5.64931
  Sterimol/B4: 6.57143  Sterimol/L: 20.5907 
 
 Surface and Volume Properties
  Accessible surface: 643.99  Positive charged surface: 376.957  Negative charged surface: 233.221  Volume: 356.5
  Hydrophobic surface: 469.495  Hydrophilic surface: 174.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.