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PUBCHEM-ZINC04923776

 MMsINC code: MMs03183932
Type: Neutral
Formula: C15H27N3O3S2
SMILES:   s1cc(nc1CN(S(=O)(=O)CC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C15H27N3O3S2/c1-4-7-9-16-15(19)13-12-22-14(17-13)11-18(10-8-5-2)23(20,21)6-3/h12H,4-11H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.94533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.531 g/mol  logS: -2.65859  SlogP: 2.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504225  Sterimol/B1: 2.83715  Sterimol/B2: 3.77666  Sterimol/B3: 4.4053
  Sterimol/B4: 7.05067  Sterimol/L: 19.5224 
 
 Surface and Volume Properties
  Accessible surface: 645.928  Positive charged surface: 423.197  Negative charged surface: 222.731  Volume: 344.75
  Hydrophobic surface: 474.636  Hydrophilic surface: 171.292
 
 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.