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PUBCHEM-ZINC04528168

 MMsINC code: MMs03128682
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)CC)CC
InChI:   InChI=1/C13H21N3O2S/c1-4-10(5-2)12(18)16(6-3)9-11(17)15-13-14-7-8-19-13/h7-8,10H,4-6,9H2,1-3H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -2.89347  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139395  Sterimol/B1: 2.47752  Sterimol/B2: 4.6093  Sterimol/B3: 5.23481
  Sterimol/B4: 6.41913  Sterimol/L: 13.84 
 
 Surface and Volume Properties
  Accessible surface: 515.83  Positive charged surface: 337.137  Negative charged surface: 178.693  Volume: 277.125
  Hydrophobic surface: 369.118  Hydrophilic surface: 146.712
 
 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.