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CHEMDIV-ZINC02493853

 MMsINC code: MMs00881479
Type: Neutral
Formula: C22H19FN4O2S2
SMILES:   s1ccnc1NC(=O)CSc1c2c(n(c1)CCNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C22H19FN4O2S2/c23-17-7-3-1-5-15(17)21(29)24-9-11-27-13-19(16-6-2-4-8-18(16)27)31-14-20(28)26-22-25-10-12-30-22/h1-8,10,12-13H,9,11,14H2,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=80.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.55 g/mol  logS: -6.29344  SlogP: 4.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326482  Sterimol/B1: 2.48874  Sterimol/B2: 3.87524  Sterimol/B3: 4.13952
  Sterimol/B4: 11.4072  Sterimol/L: 22.1704 
 
 Surface and Volume Properties
  Accessible surface: 735.263  Positive charged surface: 403.6  Negative charged surface: 325.82  Volume: 401.5
  Hydrophobic surface: 579.268  Hydrophilic surface: 155.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.