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


CHEMDIV-ZINC06934991

 MMsINC code: MMs01064407
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(=O)(=O)(NCCc1ccc(cc1)C)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
InChI:   InChI=1/C23H28N2O3S/c1-16-6-8-18(9-7-16)12-13-24-29(27,28)21-10-11-22-20(15-21)14-17(2)25(22)23(26)19-4-3-5-19/h6-11,15,17,19,24H,3-5,12-14H2,1-2H3/t17-/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)=88.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.95741  SlogP: 3.59366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132892  Sterimol/B1: 2.83571  Sterimol/B2: 4.18637  Sterimol/B3: 5.77154
  Sterimol/B4: 9.10742  Sterimol/L: 17.8772 
 
 Surface and Volume Properties
  Accessible surface: 702.01  Positive charged surface: 326.792  Negative charged surface: 232.538  Volume: 396.125
  Hydrophobic surface: 574.403  Hydrophilic surface: 127.607
 
 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.