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


CHEMDIV-ZINC03053713

 MMsINC code: MMs00908632
Type: Neutral
Formula: C22H34N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H34N2O3S/c1-16-4-10-21(11-5-16)28(26,27)23-13-19-6-8-20(9-7-19)22(25)24-14-17(2)12-18(3)15-24/h4-5,10-11,17-20,23H,6-9,12-15H2,1-3H3/t17-,18-,19-,20+/m1/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)=57.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.591 g/mol  logS: -3.70978  SlogP: 3.58422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090411  Sterimol/B1: 2.09353  Sterimol/B2: 3.64413  Sterimol/B3: 4.24242
  Sterimol/B4: 9.03636  Sterimol/L: 16.8394 
 
 Surface and Volume Properties
  Accessible surface: 690.296  Positive charged surface: 458.58  Negative charged surface: 231.716  Volume: 402.125
  Hydrophobic surface: 561.868  Hydrophilic surface: 128.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.