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PUBCHEM-ZINC00617137

 MMsINC code: MMs02713960
Type: Neutral
Formula: C14H19N3O2S2
SMILES:   s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)C(CC)CC
InChI:   InChI=1/C14H19N3O2S2/c1-4-11(5-2)13-15-16-14(20-13)17-21(18,19)12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.457 g/mol  logS: -4.88512  SlogP: 3.55092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981949  Sterimol/B1: 2.34953  Sterimol/B2: 2.52426  Sterimol/B3: 4.9246
  Sterimol/B4: 8.10316  Sterimol/L: 14.393 
 
 Surface and Volume Properties
  Accessible surface: 559.557  Positive charged surface: 315.373  Negative charged surface: 244.183  Volume: 296.75
  Hydrophobic surface: 412.865  Hydrophilic surface: 146.692
 
 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.