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PUBCHEM-ZINC00326828

 MMsINC code: MMs02655266
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)C(C)(C)C
InChI:   InChI=1/C16H25N3O2S/c1-16(2,3)19(14(21)12-7-5-4-6-8-12)11-13(20)18-15-17-9-10-22-15/h9-10,12H,4-8,11H2,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.96107  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203925  Sterimol/B1: 2.54985  Sterimol/B2: 2.56423  Sterimol/B3: 5.09424
  Sterimol/B4: 8.82528  Sterimol/L: 13.6735 
 
 Surface and Volume Properties
  Accessible surface: 556.343  Positive charged surface: 387.564  Negative charged surface: 168.779  Volume: 312.625
  Hydrophobic surface: 442.508  Hydrophilic surface: 113.835
 
 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.