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ENAMINE-ZINC03312391

 MMsINC code: MMs01364782
Type: Neutral
Formula: C23H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)Nc1ccc(cc1)C(CC)C)c1ccccc1OC
InChI:   InChI=1/C23H26N2O4S2/c1-4-17(2)18-11-13-19(14-12-18)24-22(26)16-25(20-8-5-6-9-21(20)29-3)31(27,28)23-10-7-15-30-23/h5-15,17H,4,16H2,1-3H3,(H,24,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=133.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.603 g/mol  logS: -7.1537  SlogP: 5.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147984  Sterimol/B1: 3.59503  Sterimol/B2: 4.03728  Sterimol/B3: 6.38043
  Sterimol/B4: 6.62404  Sterimol/L: 17.5542 
 
 Surface and Volume Properties
  Accessible surface: 683.389  Positive charged surface: 410.285  Negative charged surface: 273.104  Volume: 424.875
  Hydrophobic surface: 560.203  Hydrophilic surface: 123.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.