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ASINEX-ZINC02234187

 MMsINC code: MMs00266041
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1c2c(ncnc2NCCOC)c2c3c(CCCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C20H25N5O2S/c1-26-9-6-21-18-17-16(22-12-23-18)15-13-4-2-3-5-14(13)19(24-20(15)28-17)25-7-10-27-11-8-25/h12H,2-11H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -5.45331  SlogP: 3.01314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427505  Sterimol/B1: 2.79621  Sterimol/B2: 2.86944  Sterimol/B3: 4.37743
  Sterimol/B4: 8.76983  Sterimol/L: 17.5531 
 
 Surface and Volume Properties
  Accessible surface: 665.375  Positive charged surface: 555.524  Negative charged surface: 105.008  Volume: 372.625
  Hydrophobic surface: 548.471  Hydrophilic surface: 116.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.