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ASINEX-ZINC04848406

 MMsINC code: MMs00378790
Type: Neutral
Formula: C20H25FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCC(C)C)c1ccc(F)cc1
InChI:   InChI=1/C20H25FN4O3S/c1-14(2)9-10-22-18(27)13-25(16-5-3-15(21)4-6-16)19(28)8-7-17(26)24-20-23-11-12-29-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,27)(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.73959  SlogP: 3.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489814  Sterimol/B1: 2.30927  Sterimol/B2: 3.21721  Sterimol/B3: 4.87843
  Sterimol/B4: 9.55279  Sterimol/L: 21.6951 
 
 Surface and Volume Properties
  Accessible surface: 726.134  Positive charged surface: 468.306  Negative charged surface: 257.828  Volume: 390
  Hydrophobic surface: 546.72  Hydrophilic surface: 179.414
 
 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.