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ASINEX-ZINC00891106

 MMsINC code: MMs00209444
Type: Neutral
Formula: C25H21FN4O3S
SMILES:   S=C(Nc1ccc(F)cc1)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)Cc1cccnc1
InChI:   InChI=1/C25H21FN4O3S/c26-19-3-5-20(6-4-19)28-25(34)30(14-16-2-1-7-27-13-16)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)29-24(18)31/h1-7,10-13H,8-9,14-15H2,(H,28,34)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.532 g/mol  logS: -6.46436  SlogP: 4.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648571  Sterimol/B1: 3.78033  Sterimol/B2: 3.81874  Sterimol/B3: 4.04704
  Sterimol/B4: 9.8442  Sterimol/L: 18.3649 
 
 Surface and Volume Properties
  Accessible surface: 713.469  Positive charged surface: 452.593  Negative charged surface: 260.876  Volume: 421.25
  Hydrophobic surface: 572.873  Hydrophilic surface: 140.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.