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


CHEMBRIDGE-ZINC02217296

 MMsINC code: MMs00704656
Type: Neutral
Formula: C19H23N5O5S
SMILES:   S(CC(=O)N)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C19H23N5O5S/c1-3-11-4-6-13(7-5-11)29-9-12(25)8-24-15-16(21-19(24)30-10-14(20)26)23(2)18(28)22-17(15)27/h4-7,12,25H,3,8-10H2,1-2H3,(H2,20,26)(H,22,27,28)/t12-/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)=22.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.489 g/mol  logS: -5.32734  SlogP: 1.02877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355529  Sterimol/B1: 3.30423  Sterimol/B2: 4.2773  Sterimol/B3: 6.34925
  Sterimol/B4: 7.33145  Sterimol/L: 19.5483 
 
 Surface and Volume Properties
  Accessible surface: 712.228  Positive charged surface: 480.307  Negative charged surface: 231.921  Volume: 385.5
  Hydrophobic surface: 390.762  Hydrophilic surface: 321.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.