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ASINEX-ZINC00495625

 MMsINC code: MMs00137278
Type: Neutral
Formula: C13H19N7O2S
SMILES:   S(=O)(=O)(Nc1nc(nc(n1)NCC)NCC)c1ccc(N)cc1
InChI:   InChI=1/C13H19N7O2S/c1-3-15-11-17-12(16-4-2)19-13(18-11)20-23(21,22)10-7-5-9(14)6-8-10/h5-8H,3-4,14H2,1-2H3,(H3,15,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.408 g/mol  logS: -3.88548  SlogP: 1.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102034  Sterimol/B1: 2.2236  Sterimol/B2: 4.28224  Sterimol/B3: 4.32276
  Sterimol/B4: 9.0289  Sterimol/L: 15.5777 
 
 Surface and Volume Properties
  Accessible surface: 555.619  Positive charged surface: 369.212  Negative charged surface: 186.407  Volume: 294.375
  Hydrophobic surface: 265.726  Hydrophilic surface: 289.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.