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ENAMINE-ZINC03300375

 MMsINC code: MMs01358208
Type: Neutral
Formula: C17H18N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnnn1-c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18N6O2S/c24-26(25,16-9-5-2-6-10-16)22-13-11-21(12-14-22)17-18-19-20-23(17)15-7-3-1-4-8-15/h1-10H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.437 g/mol  logS: -3.43922  SlogP: 1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113152  Sterimol/B1: 2.56008  Sterimol/B2: 3.47452  Sterimol/B3: 3.8778
  Sterimol/B4: 8.07464  Sterimol/L: 15.1216 
 
 Surface and Volume Properties
  Accessible surface: 590.127  Positive charged surface: 301.207  Negative charged surface: 254.974  Volume: 331.125
  Hydrophobic surface: 482.924  Hydrophilic surface: 107.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.