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CHEMBLOCK-ZINC06668647

 MMsINC code: MMs00582905
Type: Neutral
Formula: C17H17N5O3S
SMILES:   S(=O)(=O)(NC(=O)Nc1ccc(cc1)Cn1ncnc1)c1ccc(cc1)C
InChI:   InChI=1/C17H17N5O3S/c1-13-2-8-16(9-3-13)26(24,25)21-17(23)20-15-6-4-14(5-7-15)10-22-12-18-11-19-22/h2-9,11-12H,10H2,1H3,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -4.20947  SlogP: 2.41162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690032  Sterimol/B1: 2.24713  Sterimol/B2: 3.96667  Sterimol/B3: 4.05242
  Sterimol/B4: 8.21671  Sterimol/L: 17.6297 
 
 Surface and Volume Properties
  Accessible surface: 618.566  Positive charged surface: 378.854  Negative charged surface: 239.712  Volume: 328.75
  Hydrophobic surface: 422.296  Hydrophilic surface: 196.27
 
 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.