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ASINEX-ZINC06678628

 MMsINC code: MMs00442836
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(cc2C)C)cc1C(=O)N
InChI:   InChI=1/C13H14N2O3S2/c1-8-3-4-11(9(2)5-8)15-20(17,18)10-6-12(13(14)16)19-7-10/h3-7,15H,1-2H3,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.7399  SlogP: 2.26464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232177  Sterimol/B1: 2.22996  Sterimol/B2: 4.28282  Sterimol/B3: 4.72629
  Sterimol/B4: 7.00153  Sterimol/L: 13.8814 
 
 Surface and Volume Properties
  Accessible surface: 501.304  Positive charged surface: 246.818  Negative charged surface: 254.486  Volume: 265.75
  Hydrophobic surface: 316.983  Hydrophilic surface: 184.321
 
 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.