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


CHEMBRIDGE-ZINC02835472

 MMsINC code: MMs00722626
Type: Neutral
Formula: C21H25N5O2S
SMILES:   S(CC(=O)Nc1ncccc1C)c1nnc(n1C)C(Oc1ccc(cc1)CC)C
InChI:   InChI=1/C21H25N5O2S/c1-5-16-8-10-17(11-9-16)28-15(3)20-24-25-21(26(20)4)29-13-18(27)23-19-14(2)7-6-12-22-19/h6-12,15H,5,13H2,1-4H3,(H,22,23,27)/t15-/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)=88.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -5.677  SlogP: 4.40639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404725  Sterimol/B1: 2.17954  Sterimol/B2: 4.38484  Sterimol/B3: 4.5513
  Sterimol/B4: 6.95113  Sterimol/L: 23.5123 
 
 Surface and Volume Properties
  Accessible surface: 736.568  Positive charged surface: 481.042  Negative charged surface: 255.526  Volume: 397.75
  Hydrophobic surface: 565.7  Hydrophilic surface: 170.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.