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ASINEX-ZINC00791273

 MMsINC code: MMs00164963
Type: Neutral
Formula: C21H22N4O5S
SMILES:   s1c2N=CN(CC(=O)N3CCOCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H22N4O5S/c1-13-17-20(31-18(13)19(27)23-14-5-3-4-6-15(14)29-2)22-12-25(21(17)28)11-16(26)24-7-9-30-10-8-24/h3-6,12H,7-11H2,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.496 g/mol  logS: -4.63857  SlogP: 2.29182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269639  Sterimol/B1: 2.57088  Sterimol/B2: 3.4156  Sterimol/B3: 4.75374
  Sterimol/B4: 6.53342  Sterimol/L: 20.6642 
 
 Surface and Volume Properties
  Accessible surface: 701.115  Positive charged surface: 483.253  Negative charged surface: 217.863  Volume: 389.125
  Hydrophobic surface: 564.158  Hydrophilic surface: 136.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.