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ASINEX-ZINC01356933

 MMsINC code: MMs00244687
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c1-11-4-2-3-5-14(11)16-22(20,21)13-8-6-12(7-9-13)19-10-15-17-18-19/h6-11,14,16H,2-5H2,1H3/t11-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.56422  SlogP: 1.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13042  Sterimol/B1: 2.97192  Sterimol/B2: 3.58963  Sterimol/B3: 4.85146
  Sterimol/B4: 5.701  Sterimol/L: 15.1799 
 
 Surface and Volume Properties
  Accessible surface: 509.725  Positive charged surface: 276.282  Negative charged surface: 199.442  Volume: 288.625
  Hydrophobic surface: 378.186  Hydrophilic surface: 131.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.