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ASINEX-ZINC04848338

 MMsINC code: MMs00378724
Type: Neutral
Formula: C19H23FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccc(F)cc1)CC(=O)NC(C)C
InChI:   InChI=1/C19H23FN4O3S/c1-13(2)22-17(26)12-24(11-14-3-5-15(20)6-4-14)18(27)8-7-16(25)23-19-21-9-10-28-19/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,22,26)(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -3.77863  SlogP: 2.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080134  Sterimol/B1: 2.4456  Sterimol/B2: 3.04403  Sterimol/B3: 4.37343
  Sterimol/B4: 12.3374  Sterimol/L: 17.3487 
 
 Surface and Volume Properties
  Accessible surface: 690.213  Positive charged surface: 425.853  Negative charged surface: 264.36  Volume: 372.875
  Hydrophobic surface: 518.358  Hydrophilic surface: 171.855
 
 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.