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ENAMINE-ZINC03280192

 MMsINC code: MMs01347499
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C3(NC1=O)CCCCC3)cccc2
InChI:   InChI=1/C16H17N3O2S/c20-14-16(8-4-1-5-9-16)18-15(21)19(14)10-13-17-11-6-2-3-7-12(11)22-13/h2-3,6-7H,1,4-5,8-10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.79046  SlogP: 3.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984564  Sterimol/B1: 2.93451  Sterimol/B2: 3.57058  Sterimol/B3: 4.97793
  Sterimol/B4: 5.51136  Sterimol/L: 15.2979 
 
 Surface and Volume Properties
  Accessible surface: 532.233  Positive charged surface: 324.211  Negative charged surface: 208.022  Volume: 285.125
  Hydrophobic surface: 427.403  Hydrophilic surface: 104.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.