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ENAMINE-ZINC03229061

 MMsINC code: MMs01318009
Type: Neutral
Formula: C25H27N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)N1CCN(CC1)c1ccccc1OC)cccc2
InChI:   InChI=1/C25H27N3O4S2/c1-32-23-10-5-4-9-21(23)26-12-14-27(15-13-26)25(29)22-17-19-7-2-3-8-20(19)18-28(22)34(30,31)24-11-6-16-33-24/h2-11,16,22H,12-15,17-18H2,1H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.64 g/mol  logS: -5.20277  SlogP: 3.48747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108802  Sterimol/B1: 2.32163  Sterimol/B2: 4.34818  Sterimol/B3: 6.636
  Sterimol/B4: 7.15723  Sterimol/L: 17.5641 
 
 Surface and Volume Properties
  Accessible surface: 740.693  Positive charged surface: 471.576  Negative charged surface: 269.116  Volume: 446.5
  Hydrophobic surface: 674.042  Hydrophilic surface: 66.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.