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ASINEX-ZINC00687774

 MMsINC code: MMs00148945
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C17H20N2O3S2/c20-17(18-13-7-2-1-3-8-13)14-9-4-5-10-15(14)19-24(21,22)16-11-6-12-23-16/h4-6,9-13,19H,1-3,7-8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -4.629  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123462  Sterimol/B1: 2.24347  Sterimol/B2: 3.24295  Sterimol/B3: 5.87391
  Sterimol/B4: 8.85518  Sterimol/L: 14.4454 
 
 Surface and Volume Properties
  Accessible surface: 584.692  Positive charged surface: 336.808  Negative charged surface: 247.884  Volume: 322.25
  Hydrophobic surface: 488.866  Hydrophilic surface: 95.826
 
 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.