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CHEMDIV-ZINC03665808

 MMsINC code: MMs00916132
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C16H16N4O3S2/c1-2-11-6-8-12(9-7-11)18-15(21)10-17-25(22,23)14-5-3-4-13-16(14)20-24-19-13/h3-9,17H,2,10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -4.71818  SlogP: 2.17067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553624  Sterimol/B1: 2.22271  Sterimol/B2: 4.84274  Sterimol/B3: 5.0422
  Sterimol/B4: 5.52414  Sterimol/L: 17.7474 
 
 Surface and Volume Properties
  Accessible surface: 590.999  Positive charged surface: 343.283  Negative charged surface: 247.716  Volume: 319
  Hydrophobic surface: 348.837  Hydrophilic surface: 242.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.