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IFLAB-ZINC05299406

 MMsINC code: MMs02089774
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1c2ncnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2cc1
InChI:   InChI=1/C17H16N4O3S2/c22-16(20-15-14-7-10-25-17(14)19-11-18-15)12-3-5-13(6-4-12)26(23,24)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9H2,(H,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -5.29986  SlogP: 2.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649044  Sterimol/B1: 2.47522  Sterimol/B2: 3.89837  Sterimol/B3: 4.45363
  Sterimol/B4: 7.27433  Sterimol/L: 17.7096 
 
 Surface and Volume Properties
  Accessible surface: 602.358  Positive charged surface: 336.019  Negative charged surface: 260.776  Volume: 331
  Hydrophobic surface: 436.538  Hydrophilic surface: 165.82
 
 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.