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ASINEX-ZINC00895734

 MMsINC code: MMs00211204
Type: Neutral
Formula: C25H28FN3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1ccc(F)cc1)NCC1OCCC1
InChI:   InChI=1/C25H28FN3O4S/c1-31-22-11-17-10-18(24(30)28-21(17)12-23(22)32-2)15-29(14-16-5-7-19(26)8-6-16)25(34)27-13-20-4-3-9-33-20/h5-8,10-12,20H,3-4,9,13-15H2,1-2H3,(H,27,34)(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.58 g/mol  logS: -6.44482  SlogP: 4.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818597  Sterimol/B1: 2.44648  Sterimol/B2: 2.97295  Sterimol/B3: 6.42739
  Sterimol/B4: 10.2579  Sterimol/L: 18.636 
 
 Surface and Volume Properties
  Accessible surface: 762.318  Positive charged surface: 531.369  Negative charged surface: 230.949  Volume: 448.875
  Hydrophobic surface: 632.654  Hydrophilic surface: 129.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.