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


NANOSIN-ZINC01510857

 MMsINC code: MMs02196763
Type: Neutral
Formula: C25H29NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C12CC3(CC(C1)CC(C2)C3)C(OC)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO4S/c1-17-3-9-22(10-4-17)31(28,29)26-21-7-5-20(6-8-21)24-12-18-11-19(13-24)15-25(14-18,16-24)23(27)30-2/h3-10,18-19,26H,11-16H2,1-2H3/t18-,19+,24+,25-

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)=89.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.576 g/mol  logS: -7.0345  SlogP: 4.80682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118638  Sterimol/B1: 2.07836  Sterimol/B2: 3.44251  Sterimol/B3: 5.67621
  Sterimol/B4: 8.20621  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 684.559  Positive charged surface: 464.276  Negative charged surface: 220.283  Volume: 411.875
  Hydrophobic surface: 576.617  Hydrophilic surface: 107.942
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.