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PUBCHEM-ZINC05980666

 MMsINC code: MMs03476022
Type: Neutral
Formula: C14H20N4O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNS(=O)(=O)CC
InChI:   InChI=1/C14H20N4O2S2/c1-2-22(19,20)18-8-7-15-13-12-10-5-3-4-6-11(10)21-14(12)17-9-16-13/h9,18H,2-8H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.472 g/mol  logS: -3.88487  SlogP: 1.92124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345879  Sterimol/B1: 2.71657  Sterimol/B2: 3.33938  Sterimol/B3: 4.04316
  Sterimol/B4: 8.37918  Sterimol/L: 15.9784 
 
 Surface and Volume Properties
  Accessible surface: 573.051  Positive charged surface: 382.887  Negative charged surface: 184.751  Volume: 301.5
  Hydrophobic surface: 385.629  Hydrophilic surface: 187.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.