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ASINEX-ZINC00918228

 MMsINC code: MMs00219758
Type: Neutral
Formula: C23H22N2O4S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(cc1)C)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C23H22N2O4S2/c1-16-5-8-21(9-6-16)31(27,28)25(15-20-4-3-11-30-20)14-18-12-17-13-19(29-2)7-10-22(17)24-23(18)26/h3-13H,14-15H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=68.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -6.03155  SlogP: 4.55812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133282  Sterimol/B1: 2.01298  Sterimol/B2: 2.96707  Sterimol/B3: 5.24102
  Sterimol/B4: 13.1663  Sterimol/L: 15.3835 
 
 Surface and Volume Properties
  Accessible surface: 674.168  Positive charged surface: 390.033  Negative charged surface: 284.135  Volume: 409
  Hydrophobic surface: 569.264  Hydrophilic surface: 104.904
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.