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


CHEMDIV-ZINC07006382

 MMsINC code: MMs01071436
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(CC(=O)N)C1=Nc2c(nn(c2)CC)C(=O)N1Cc1ccc(OC)cc1
InChI:   InChI=1/C17H19N5O3S/c1-3-21-9-13-15(20-21)16(24)22(17(19-13)26-10-14(18)23)8-11-4-6-12(25-2)7-5-11/h4-7,9H,3,8,10H2,1-2H3,(H2,18,23)

Download   format file 
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)=77.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -4.04032  SlogP: 2.3064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124559  Sterimol/B1: 2.11641  Sterimol/B2: 2.6741  Sterimol/B3: 5.53818
  Sterimol/B4: 11.6016  Sterimol/L: 15.1297 
 
 Surface and Volume Properties
  Accessible surface: 628.09  Positive charged surface: 433.822  Negative charged surface: 194.268  Volume: 337.625
  Hydrophobic surface: 381.881  Hydrophilic surface: 246.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.