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ASINEX-ZINC05001605

 MMsINC code: MMs00430875
Type: Neutral
Formula: C16H23N5OS2
SMILES:   s1cccc1CNC(=O)CN1CCCC1c1nnc(SCC)n1C
InChI:   InChI=1/C16H23N5OS2/c1-3-23-16-19-18-15(20(16)2)13-7-4-8-21(13)11-14(22)17-10-12-6-5-9-24-12/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,17,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.526 g/mol  logS: -3.83053  SlogP: 3.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827944  Sterimol/B1: 2.26719  Sterimol/B2: 3.09786  Sterimol/B3: 4.82
  Sterimol/B4: 10.0358  Sterimol/L: 18.4762 
 
 Surface and Volume Properties
  Accessible surface: 659.441  Positive charged surface: 425.271  Negative charged surface: 234.17  Volume: 343.125
  Hydrophobic surface: 514.547  Hydrophilic surface: 144.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00430876
ASINEX-ZINC05001605