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PUBCHEM-ZINC06115349

 MMsINC code: MMs03544702
Type: Neutral
Formula: C17H11FN4OS3
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2sccc12)-c1ccc(F)cc1
InChI:   InChI=1/C17H11FN4OS3/c18-11-3-1-10(2-4-11)13-7-26-17(21-13)22-14(23)8-25-16-12-5-6-24-15(12)19-9-20-16/h1-7,9H,8H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -8.04329  SlogP: 4.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00138883  Sterimol/B1: 2.37441  Sterimol/B2: 2.37569  Sterimol/B3: 3.81928
  Sterimol/B4: 5.52791  Sterimol/L: 21.5118 
 
 Surface and Volume Properties
  Accessible surface: 624.577  Positive charged surface: 297.557  Negative charged surface: 321.485  Volume: 331.375
  Hydrophobic surface: 462.031  Hydrophilic surface: 162.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.