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ASINEX-ZINC00896515

 MMsINC code: MMs00211348
Type: Neutral
Formula: C18H13FN6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1-c1ccc(F)cc1)-c1cccnc1
InChI:   InChI=1/C18H13FN6OS2/c19-13-3-5-14(6-4-13)25-16(12-2-1-7-20-10-12)23-24-18(25)28-11-15(26)22-17-21-8-9-27-17/h1-10H,11H2,(H,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.473 g/mol  logS: -6.51469  SlogP: 3.6557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256118  Sterimol/B1: 2.9778  Sterimol/B2: 4.03196  Sterimol/B3: 4.55349
  Sterimol/B4: 6.93195  Sterimol/L: 19.9595 
 
 Surface and Volume Properties
  Accessible surface: 635.155  Positive charged surface: 364.045  Negative charged surface: 271.11  Volume: 348.25
  Hydrophobic surface: 478.725  Hydrophilic surface: 156.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.