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ASINEX-ZINC00116309

 MMsINC code: MMs00077398
Type: Neutral
Formula: C13H16N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)CC(C)C
InChI:   InChI=1/C13H16N2O3S2/c1-8(2)6-12(16)15-13-14-10-5-4-9(20(3,17)18)7-11(10)19-13/h4-5,7-8H,6H2,1-3H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.414 g/mol  logS: -4.25408  SlogP: 2.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311396  Sterimol/B1: 2.47967  Sterimol/B2: 2.51542  Sterimol/B3: 3.977
  Sterimol/B4: 5.79564  Sterimol/L: 17.613 
 
 Surface and Volume Properties
  Accessible surface: 541.139  Positive charged surface: 302.589  Negative charged surface: 238.55  Volume: 271
  Hydrophobic surface: 367.315  Hydrophilic surface: 173.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.