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


PUBCHEM-ZINC05809084

 MMsINC code: MMs03394228
Type: Neutral
Formula: C24H26N2O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C24H26N2O3S/c1-15-7-5-10-19(16(15)2)26-23(27)14-29-24(28)18-13-21(22-11-6-12-30-22)25-20-9-4-3-8-17(18)20/h3-4,6,8-9,11-13,15-16,19H,5,7,10,14H2,1-2H3,(H,26,27)/t15-,16-,19+/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)=104.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.73358  SlogP: 5.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236039  Sterimol/B1: 2.46036  Sterimol/B2: 4.89915  Sterimol/B3: 6.17863
  Sterimol/B4: 7.73724  Sterimol/L: 19.2257 
 
 Surface and Volume Properties
  Accessible surface: 712.614  Positive charged surface: 421.409  Negative charged surface: 285.453  Volume: 405.25
  Hydrophobic surface: 586.573  Hydrophilic surface: 126.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.