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IBS-ZINC02417636

 MMsINC code: MMs01857332
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)c1c2nc3c(nc2n(CCOC)c1N)cccc3
InChI:   InChI=1/C17H16N4O3S2/c1-24-9-8-21-16(18)15(26(22,23)13-7-4-10-25-13)14-17(21)20-12-6-3-2-5-11(12)19-14/h2-7,10H,8-9,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -4.65075  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886823  Sterimol/B1: 3.70915  Sterimol/B2: 4.09329  Sterimol/B3: 4.29127
  Sterimol/B4: 9.12872  Sterimol/L: 15.791 
 
 Surface and Volume Properties
  Accessible surface: 611.362  Positive charged surface: 354.715  Negative charged surface: 256.647  Volume: 333.5
  Hydrophobic surface: 484.088  Hydrophilic surface: 127.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.