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ASINEX-ZINC01325576

 MMsINC code: MMs00235059
Type: Neutral
Formula: C17H22N4OS2
SMILES:   s1c2c(nc1N1CCN(CC1)C(=S)NCC1OCCC1)cccc2
InChI:   InChI=1/C17H22N4OS2/c23-16(18-12-13-4-3-11-22-13)20-7-9-21(10-8-20)17-19-14-5-1-2-6-15(14)24-17/h1-2,5-6,13H,3-4,7-12H2,(H,18,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.522 g/mol  logS: -4.80438  SlogP: 2.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269496  Sterimol/B1: 3.24052  Sterimol/B2: 4.23796  Sterimol/B3: 4.38035
  Sterimol/B4: 5.52561  Sterimol/L: 19.7283 
 
 Surface and Volume Properties
  Accessible surface: 629.998  Positive charged surface: 423.483  Negative charged surface: 206.515  Volume: 335.5
  Hydrophobic surface: 514.696  Hydrophilic surface: 115.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.