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IFLAB-ZINC04263084

 MMsINC code: MMs02031594
Type: Neutral
Formula: C18H16FN5OS2
SMILES:   s1cccc1C1=NN(C(=O)CSc2nncn2C)C(C1)c1ccc(F)cc1
InChI:   InChI=1/C18H16FN5OS2/c1-23-11-20-21-18(23)27-10-17(25)24-15(12-4-6-13(19)7-5-12)9-14(22-24)16-3-2-8-26-16/h2-8,11,15H,9-10H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -5.77336  SlogP: 3.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078911  Sterimol/B1: 3.48832  Sterimol/B2: 4.6397  Sterimol/B3: 6.21696
  Sterimol/B4: 7.90084  Sterimol/L: 15.8727 
 
 Surface and Volume Properties
  Accessible surface: 647.438  Positive charged surface: 358.111  Negative charged surface: 289.327  Volume: 351.375
  Hydrophobic surface: 536.867  Hydrophilic surface: 110.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.