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ASINEX-ZINC06680288

 MMsINC code: MMs00444125
Type: Neutral
Formula: C15H18N2O3S2
SMILES:   s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C15H18N2O3S2/c1-10-5-6-11(2)13(7-10)16-15(18)14-8-12(9-21-14)22(19,20)17(3)4/h5-9H,1-4H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.452 g/mol  logS: -3.70949  SlogP: 2.86754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503393  Sterimol/B1: 2.04166  Sterimol/B2: 3.58997  Sterimol/B3: 4.04019
  Sterimol/B4: 7.56432  Sterimol/L: 16.6892 
 
 Surface and Volume Properties
  Accessible surface: 569.445  Positive charged surface: 329.514  Negative charged surface: 239.931  Volume: 305.375
  Hydrophobic surface: 480.231  Hydrophilic surface: 89.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.