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PUBCHEM-ZINC00326645

 MMsINC code: MMs02655178
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CC)C
InChI:   InChI=1/C16H19N3O2S/c1-4-19(15(21)13-7-5-11(2)6-8-13)9-14(20)18-16-17-12(3)10-22-16/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.00734  SlogP: 2.86074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728533  Sterimol/B1: 2.53171  Sterimol/B2: 2.54937  Sterimol/B3: 4.24746
  Sterimol/B4: 10.6893  Sterimol/L: 14.4919 
 
 Surface and Volume Properties
  Accessible surface: 568.371  Positive charged surface: 338.417  Negative charged surface: 229.953  Volume: 302
  Hydrophobic surface: 458.762  Hydrophilic surface: 109.609
 
 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.