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ASINEX-ZINC01363810

 MMsINC code: MMs00247742
Type: Neutral
Formula: C17H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H24N6O3S/c1-13(2)10-18-17(24)14-4-3-9-22(11-14)27(25,26)16-7-5-15(6-8-16)23-12-19-20-21-23/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,18,24)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0014 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: 0.113738  Sterimol/B1: 2.76802  Sterimol/B2: 5.63791  Sterimol/B3: 5.92478
  Sterimol/B4: 6.51262  Sterimol/L: 16.2499 
 
 Surface and Volume Properties
  Accessible surface: 640.633  Positive charged surface: 366.503  Negative charged surface: 239.196  Volume: 355.5
  Hydrophobic surface: 454.106  Hydrophilic surface: 186.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.