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


CHEMDIV-ZINC00426908

 MMsINC code: MMs00851933
Type: Neutral
Formula: C16H17N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC(COC)C
InChI:   InChI=1/C16H17N3O3S/c1-9-5-4-6-19-13(9)18-15-11(16(19)21)7-12(23-15)14(20)17-10(2)8-22-3/h4-7,10H,8H2,1-3H3,(H,17,20)/t10-/m1/s1

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)=52.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -3.76355  SlogP: 2.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204734  Sterimol/B1: 1.969  Sterimol/B2: 3.12451  Sterimol/B3: 3.38873
  Sterimol/B4: 7.42512  Sterimol/L: 17.453 
 
 Surface and Volume Properties
  Accessible surface: 579.789  Positive charged surface: 356.603  Negative charged surface: 223.186  Volume: 300
  Hydrophobic surface: 469.045  Hydrophilic surface: 110.744
 
 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: no related molecules available.