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


PUBCHEM-ZINC06506215

 MMsINC code: MMs03775280
Type: Neutral
Formula: C23H23N3OS
SMILES:   S(CCC(NC(=O)Cc1c2c(ccc1)cccc2)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C23H23N3OS/c1-28-14-13-21(23-25-19-11-4-5-12-20(19)26-23)24-22(27)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-12,21H,13-15H2,1H3,(H,24,27)(H,25,26)/t21-/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)=78.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -6.68343  SlogP: 4.96467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702309  Sterimol/B1: 2.51396  Sterimol/B2: 2.55752  Sterimol/B3: 4.89616
  Sterimol/B4: 9.6877  Sterimol/L: 18.3645 
 
 Surface and Volume Properties
  Accessible surface: 659.13  Positive charged surface: 382.607  Negative charged surface: 267.373  Volume: 382.375
  Hydrophobic surface: 552.228  Hydrophilic surface: 106.902
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.