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ENAMINE-ZINC03183183

 MMsINC code: MMs01298433
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cccnc2)cc1
InChI:   InChI=1/C16H17N3O3S/c20-16(13-4-3-9-17-12-13)18-14-5-7-15(8-6-14)23(21,22)19-10-1-2-11-19/h3-9,12H,1-2,10-11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -2.56267  SlogP: 2.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637326  Sterimol/B1: 3.21797  Sterimol/B2: 3.6458  Sterimol/B3: 4.38357
  Sterimol/B4: 4.94043  Sterimol/L: 17.9321 
 
 Surface and Volume Properties
  Accessible surface: 562.313  Positive charged surface: 360.766  Negative charged surface: 201.547  Volume: 297
  Hydrophobic surface: 449.224  Hydrophilic surface: 113.089
 
 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.