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


CHEMBRIDGE-ZINC01064951

 MMsINC code: MMs00656728
Type: Neutral
Formula: C19H23N5O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nnc(n1CC)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H23N5O2S/c1-2-24-18(15-11-20-16-8-4-3-7-14(15)16)22-23-19(24)27-12-17(25)21-10-13-6-5-9-26-13/h3-4,7-8,11,13,20H,2,5-6,9-10,12H2,1H3,(H,21,25)/t13-/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)=62.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -5.67089  SlogP: 3.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277042  Sterimol/B1: 2.00372  Sterimol/B2: 2.44831  Sterimol/B3: 5.09276
  Sterimol/B4: 7.77331  Sterimol/L: 21.4729 
 
 Surface and Volume Properties
  Accessible surface: 684.357  Positive charged surface: 450.166  Negative charged surface: 231.109  Volume: 363.625
  Hydrophobic surface: 495.039  Hydrophilic surface: 189.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.