logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC00711309

 MMsINC code: MMs01235301
Type: Neutral
Formula: C25H26N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1ccccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O3S/c1-19-11-13-23(14-12-19)31(29,30)27-18-22-10-6-5-9-21(22)17-24(27)25(28)26-16-15-20-7-3-2-4-8-20/h2-14,24H,15-18H2,1H3,(H,26,28)/t24-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=104.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.56 g/mol  logS: -5.72607  SlogP: 3.73586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111168  Sterimol/B1: 2.37762  Sterimol/B2: 3.33353  Sterimol/B3: 6.19269
  Sterimol/B4: 10.0192  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 714.119  Positive charged surface: 419.267  Negative charged surface: 294.851  Volume: 413.875
  Hydrophobic surface: 641.042  Hydrophilic surface: 73.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.