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


NCID-ZINC04994636

 MMsINC code: MMs02425722
Type: Neutral
Formula: C23H38N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(OC2CC(CCC2C(C)C)C)=O)cc1
InChI:   InChI=1/C23H38N2O4S/c1-6-14-25(15-7-2)30(27,28)20-11-9-19(10-12-20)24-23(26)29-22-16-18(5)8-13-21(22)17(3)4/h9-12,17-18,21-22H,6-8,13-16H2,1-5H3,(H,24,26)/t18-,21-,22+/m1/s1

Download   format file 
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)=61.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.633 g/mol  logS: -5.85388  SlogP: 5.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960616  Sterimol/B1: 2.04098  Sterimol/B2: 2.99553  Sterimol/B3: 5.69304
  Sterimol/B4: 8.61892  Sterimol/L: 17.7896 
 
 Surface and Volume Properties
  Accessible surface: 753.358  Positive charged surface: 510.748  Negative charged surface: 242.61  Volume: 440.25
  Hydrophobic surface: 560.41  Hydrophilic surface: 192.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.