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ASINEX-ZINC04503599

 MMsINC code: MMs00344932
Type: Neutral
Formula: C16H15FN6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)CNC(=O)c1ccccc1F
InChI:   InChI=1/C16H15FN6O2S2/c1-23-12(8-19-14(25)10-4-2-3-5-11(10)17)21-22-16(23)27-9-13(24)20-15-18-6-7-26-15/h2-7H,8-9H2,1H3,(H,19,25)(H,18,20,24)

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Potential Energy
Epot(MMFF94)=55.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.00916  SlogP: 2.6971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332916  Sterimol/B1: 2.14406  Sterimol/B2: 2.54247  Sterimol/B3: 5.32882
  Sterimol/B4: 6.93422  Sterimol/L: 21.982 
 
 Surface and Volume Properties
  Accessible surface: 654.463  Positive charged surface: 374.623  Negative charged surface: 279.84  Volume: 342.125
  Hydrophobic surface: 460.651  Hydrophilic surface: 193.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.