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ASINEX-ZINC04852157

 MMsINC code: MMs00382399
Type: Neutral
Formula: C21H26N4O3S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1-c1ccccc1OCC)-c1ccoc1C
InChI:   InChI=1/C21H26N4O3S/c1-5-14(3)22-19(26)13-29-21-24-23-20(16-11-12-28-15(16)4)25(21)17-9-7-8-10-18(17)27-6-2/h7-12,14H,5-6,13H2,1-4H3,(H,22,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -7.32844  SlogP: 4.24122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151048  Sterimol/B1: 3.58685  Sterimol/B2: 5.36137  Sterimol/B3: 6.57199
  Sterimol/B4: 7.4114  Sterimol/L: 18.0896 
 
 Surface and Volume Properties
  Accessible surface: 722.743  Positive charged surface: 442.909  Negative charged surface: 279.834  Volume: 401.25
  Hydrophobic surface: 551.306  Hydrophilic surface: 171.437
 
 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: no related molecules available.