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CHEMDIV-ZINC06752234

 MMsINC code: MMs01015395
Type: Neutral
Formula: C20H21FN4O2S
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)NCC1OCCC1)cncc2
InChI:   InChI=1/C20H21FN4O2S/c21-15-4-1-3-14(9-15)13-28-20-24-17-6-7-22-11-18(17)25(20)12-19(26)23-10-16-5-2-8-27-16/h1,3-4,6-7,9,11,16H,2,5,8,10,12-13H2,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -4.99406  SlogP: 3.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610667  Sterimol/B1: 2.36632  Sterimol/B2: 3.35553  Sterimol/B3: 4.66804
  Sterimol/B4: 11.2374  Sterimol/L: 17.1551 
 
 Surface and Volume Properties
  Accessible surface: 692.957  Positive charged surface: 470.343  Negative charged surface: 222.614  Volume: 368.25
  Hydrophobic surface: 580.381  Hydrophilic surface: 112.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.