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


MAYBRIDGE-ZINC03138590

 MMsINC code: MMs02161653
Type: Ionized
Formula: C24H28NO3S-
SMILES:   S(CC(=O)c1cc2c(cc1CC)C(CCC2(C)C)(C)C)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C24H29NO3S/c1-6-15-12-18-19(24(4,5)10-9-23(18,2)3)13-17(15)20(26)14-29-21-16(22(27)28)8-7-11-25-21/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,27,28)/p-1

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)=94.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -8.71476  SlogP: 4.33147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941808  Sterimol/B1: 2.5093  Sterimol/B2: 3.59977  Sterimol/B3: 4.89769
  Sterimol/B4: 8.96699  Sterimol/L: 17.158 
 
 Surface and Volume Properties
  Accessible surface: 686.675  Positive charged surface: 422.824  Negative charged surface: 263.852  Volume: 410.625
  Hydrophobic surface: 464.134  Hydrophilic surface: 222.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02161652
MAYBRIDGE-ZINC03138590