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


PUBCHEM-ZINC00022706

 MMsINC code: MMs02626855
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(=O)(=O)(N1CCCNCC1C)c1c2c(ccc1)cncc2C
InChI:   InChI=1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/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)=196.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -2.52341  SlogP: 1.91572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16248  Sterimol/B1: 2.35955  Sterimol/B2: 3.64915  Sterimol/B3: 4.53762
  Sterimol/B4: 7.59839  Sterimol/L: 14.0491 
 
 Surface and Volume Properties
  Accessible surface: 490.449  Positive charged surface: 348.197  Negative charged surface: 131.723  Volume: 292
  Hydrophobic surface: 414.177  Hydrophilic surface: 76.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02626856
PUBCHEM-ZINC00022706