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ASINEX-ZINC04848376

 MMsINC code: MMs00378760
Type: Neutral
Formula: C20H25FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(CC)(C)C)c1ccc(F)cc1
InChI:   InChI=1/C20H25FN4O3S/c1-4-20(2,3)24-17(27)13-25(15-7-5-14(21)6-8-15)18(28)10-9-16(26)23-19-22-11-12-29-19/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,27)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.36357  SlogP: 3.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640724  Sterimol/B1: 2.72099  Sterimol/B2: 3.48873  Sterimol/B3: 4.49528
  Sterimol/B4: 8.76597  Sterimol/L: 20.5636 
 
 Surface and Volume Properties
  Accessible surface: 701.259  Positive charged surface: 441.64  Negative charged surface: 259.619  Volume: 385.75
  Hydrophobic surface: 523.573  Hydrophilic surface: 177.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.