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


CHEMDIV-ZINC05035670

 MMsINC code: MMs00981736
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-2-17-10-12-20(13-11-17)25-23(27)19-8-5-15-26(16-19)30(28,29)21-9-3-6-18-7-4-14-24-22(18)21/h3-4,6-7,9-14,19H,2,5,8,15-16H2,1H3,(H,25,27)/t19-/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)=72.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.18141  SlogP: 3.83657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107732  Sterimol/B1: 4.09545  Sterimol/B2: 4.3152  Sterimol/B3: 5.97775
  Sterimol/B4: 6.32537  Sterimol/L: 18.312 
 
 Surface and Volume Properties
  Accessible surface: 675.384  Positive charged surface: 416.227  Negative charged surface: 254.976  Volume: 396.25
  Hydrophobic surface: 558.814  Hydrophilic surface: 116.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.