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PUBCHEM-ZINC04160802

 MMsINC code: MMs03095106
Type: Neutral
Formula: C16H10FN5OS3
SMILES:   s1ccnc1NC(=O)CSc1ncnc2c1snc2-c1ccc(F)cc1
InChI:   InChI=1/C16H10FN5OS3/c17-10-3-1-9(2-4-10)12-13-14(26-22-12)15(20-8-19-13)25-7-11(23)21-16-18-5-6-24-16/h1-6,8H,7H2,(H,18,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -6.29529  SlogP: 4.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667428  Sterimol/B1: 2.18466  Sterimol/B2: 3.11569  Sterimol/B3: 3.40468
  Sterimol/B4: 5.61393  Sterimol/L: 21.3957 
 
 Surface and Volume Properties
  Accessible surface: 613.113  Positive charged surface: 368.496  Negative charged surface: 244.618  Volume: 326.375
  Hydrophobic surface: 429.695  Hydrophilic surface: 183.418
 
 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.