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CHEMDIV-ZINC05012932

 MMsINC code: MMs00979134
Type: Neutral
Formula: C17H16N4O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C17H16N4O4S2/c1-11(22)12-5-3-6-13(9-12)18-16(23)10-21(2)27(24,25)15-8-4-7-14-17(15)20-26-19-14/h3-9H,10H2,1-2H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.471 g/mol  logS: -4.11689  SlogP: 2.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189157  Sterimol/B1: 2.71826  Sterimol/B2: 4.26792  Sterimol/B3: 5.99421
  Sterimol/B4: 6.39839  Sterimol/L: 14.1305 
 
 Surface and Volume Properties
  Accessible surface: 569.079  Positive charged surface: 344.021  Negative charged surface: 225.058  Volume: 335.75
  Hydrophobic surface: 383.091  Hydrophilic surface: 185.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.