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PUBCHEM-ZINC03956375

 MMsINC code: MMs03085856
Type: Neutral
Formula: C13H21N3O2S2
SMILES:   s1ccnc1CN1CC2(CCCN(S(=O)(=O)C)C2)CC1
InChI:   InChI=1/C13H21N3O2S2/c1-20(17,18)16-6-2-3-13(11-16)4-7-15(10-13)9-12-14-5-8-19-12/h5,8H,2-4,6-7,9-11H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.462 g/mol  logS: -0.6957  SlogP: 1.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110509  Sterimol/B1: 2.44333  Sterimol/B2: 3.53229  Sterimol/B3: 4.11845
  Sterimol/B4: 6.3795  Sterimol/L: 15.8993 
 
 Surface and Volume Properties
  Accessible surface: 525.65  Positive charged surface: 347.147  Negative charged surface: 178.502  Volume: 285.125
  Hydrophobic surface: 453.383  Hydrophilic surface: 72.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03085857
PUBCHEM-ZINC03956375