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


ANALYTICONDISCOVERY-ZINC03841249

 MMsINC code: MMs00028057
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1cccc1CC(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H21N3O4S/c1-13(25)14-4-6-16(7-5-14)24-20(27)18-11-15(8-9-23(18)21(24)28)22-19(26)12-17-3-2-10-29-17/h2-7,10,15,18H,8-9,11-12H2,1H3,(H,22,26)/t15-,18-/m0/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)=84.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.42562  SlogP: 2.60917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283367  Sterimol/B1: 3.0918  Sterimol/B2: 3.4628  Sterimol/B3: 4.09119
  Sterimol/B4: 4.90549  Sterimol/L: 22.3105 
 
 Surface and Volume Properties
  Accessible surface: 661.324  Positive charged surface: 374.833  Negative charged surface: 286.491  Volume: 372.5
  Hydrophobic surface: 531.467  Hydrophilic surface: 129.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.