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


CHEMDIV-ZINC04707721

 MMsINC code: MMs00942941
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NC1CC1
InChI:   InChI=1/C17H21N3O2S/c21-15(18-12-5-6-12)11-4-7-14-13(10-11)19-16(22)17(23-14)20-8-2-1-3-9-20/h4,7,10,12,17H,1-3,5-6,8-9H2,(H,18,21)(H,19,22)/t17-/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)=78.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.98849  SlogP: 2.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954148  Sterimol/B1: 3.07829  Sterimol/B2: 4.73971  Sterimol/B3: 4.7588
  Sterimol/B4: 5.35072  Sterimol/L: 16.5366 
 
 Surface and Volume Properties
  Accessible surface: 570.611  Positive charged surface: 372.821  Negative charged surface: 197.789  Volume: 313
  Hydrophobic surface: 398.232  Hydrophilic surface: 172.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.