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ASINEX-ZINC06679961

 MMsINC code: MMs00443893
Type: Neutral
Formula: C11H16N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NC2CCCC2)cc1C(=O)N
InChI:   InChI=1/C11H16N2O3S2/c1-7-10(6-9(17-7)11(12)14)18(15,16)13-8-4-2-3-5-8/h6,8,13H,2-5H2,1H3,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.87924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.392 g/mol  logS: -2.55096  SlogP: 1.37632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160349  Sterimol/B1: 2.27567  Sterimol/B2: 3.11225  Sterimol/B3: 4.91412
  Sterimol/B4: 6.98249  Sterimol/L: 13.6531 
 
 Surface and Volume Properties
  Accessible surface: 478.805  Positive charged surface: 276.436  Negative charged surface: 202.369  Volume: 247
  Hydrophobic surface: 305.139  Hydrophilic surface: 173.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.