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ASINEX-ZINC01359286

 MMsINC code: MMs00245505
Type: Neutral
Formula: C21H21FN4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)c1onc(n1)-c1ccc(F)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H21FN4O4S/c1-14(27)23-18-6-8-19(9-7-18)31(28,29)26-12-10-16(11-13-26)21-24-20(25-30-21)15-2-4-17(22)5-3-15/h2-9,16H,10-13H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.487 g/mol  logS: -5.85803  SlogP: 3.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369386  Sterimol/B1: 3.06259  Sterimol/B2: 3.4405  Sterimol/B3: 4.10281
  Sterimol/B4: 6.58545  Sterimol/L: 23.605 
 
 Surface and Volume Properties
  Accessible surface: 704.823  Positive charged surface: 391.251  Negative charged surface: 313.573  Volume: 385.125
  Hydrophobic surface: 555.029  Hydrophilic surface: 149.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.