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ASINEX-ZINC04882361

 MMsINC code: MMs00393071
Type: Neutral
Formula: C18H19FN4OS
SMILES:   s1c2nc(nc(NCCNC(=O)c3cc(F)ccc3)c2c(C)c1C)C
InChI:   InChI=1/C18H19FN4OS/c1-10-11(2)25-18-15(10)16(22-12(3)23-18)20-7-8-21-17(24)13-5-4-6-14(19)9-13/h4-6,9H,7-8H2,1-3H3,(H,21,24)(H,20,22,23)

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Potential Energy
Epot(MMFF94)=69.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -5.36199  SlogP: 3.59756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914125  Sterimol/B1: 2.42148  Sterimol/B2: 2.55669  Sterimol/B3: 2.65893
  Sterimol/B4: 8.70638  Sterimol/L: 18.7089 
 
 Surface and Volume Properties
  Accessible surface: 628.24  Positive charged surface: 355.649  Negative charged surface: 267.211  Volume: 331.625
  Hydrophobic surface: 533.796  Hydrophilic surface: 94.444
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.