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ASINEX-ZINC00905404

 MMsINC code: MMs00214671
Type: Neutral
Formula: C17H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCC2)n1CC1OCCC1
InChI:   InChI=1/C17H22N4O2S2/c22-15(20-7-1-2-8-20)12-25-17-19-18-16(14-6-4-10-24-14)21(17)11-13-5-3-9-23-13/h4,6,10,13H,1-3,5,7-9,11-12H2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.521 g/mol  logS: -5.12272  SlogP: 3.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349076  Sterimol/B1: 2.32395  Sterimol/B2: 3.44318  Sterimol/B3: 3.63301
  Sterimol/B4: 8.63776  Sterimol/L: 18.1354 
 
 Surface and Volume Properties
  Accessible surface: 625.547  Positive charged surface: 423.257  Negative charged surface: 202.29  Volume: 347.875
  Hydrophobic surface: 522.957  Hydrophilic surface: 102.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.