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IBS-ZINC02211839

 MMsINC code: MMs01804236
Type: Neutral
Formula: C19H19FN4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cc(F)c(cc2)C)n1CC=C
InChI:   InChI=1/C19H19FN4OS2/c1-3-8-24-17(11-15-5-4-9-26-15)22-23-19(24)27-12-18(25)21-14-7-6-13(2)16(20)10-14/h3-7,9-10H,1,8,11-12H2,2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=70.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -5.89006  SlogP: 4.56109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573849  Sterimol/B1: 3.12637  Sterimol/B2: 4.95583  Sterimol/B3: 5.53034
  Sterimol/B4: 5.93431  Sterimol/L: 19.7758 
 
 Surface and Volume Properties
  Accessible surface: 673.832  Positive charged surface: 348.893  Negative charged surface: 324.939  Volume: 365.625
  Hydrophobic surface: 503.535  Hydrophilic surface: 170.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.