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


PUBCHEM-ZINC06484025

 MMsINC code: MMs03760297
Type: Neutral
Formula: C25H23NO3S
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C25H23NO3S/c1-15-18-8-5-6-10-20(18)22(13-30-14-23(25(28)29)26-16(2)27)21-12-11-17-7-3-4-9-19(17)24(15)21/h3-12,23H,13-14H2,1-2H3,(H,26,27)(H,28,29)/t23-/m1/s1

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)=153.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.529 g/mol  logS: -8.63365  SlogP: 5.54352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108275  Sterimol/B1: 3.96897  Sterimol/B2: 4.57692  Sterimol/B3: 5.84586
  Sterimol/B4: 7.48556  Sterimol/L: 15.6547 
 
 Surface and Volume Properties
  Accessible surface: 689.447  Positive charged surface: 373.049  Negative charged surface: 289.875  Volume: 398
  Hydrophobic surface: 534.295  Hydrophilic surface: 155.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03760298
PUBCHEM-ZINC06484025