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


CHEMSTAR-ZINC04556160

 MMsINC code: MMs01119266
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(cc1O)C)CCN(C2)CC
InChI:   InChI=1/C18H21N3O2S/c1-3-21-7-6-12-14(9-21)24-18-15(12)17(23)19-16(20-18)11-5-4-10(2)8-13(11)22/h4-5,8,16,20,22H,3,6-7,9H2,1-2H3,(H,19,23)/t16-/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)=52.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.65541  SlogP: 3.93089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136408  Sterimol/B1: 2.79185  Sterimol/B2: 3.40774  Sterimol/B3: 4.83373
  Sterimol/B4: 7.46144  Sterimol/L: 15.2078 
 
 Surface and Volume Properties
  Accessible surface: 573.316  Positive charged surface: 393.812  Negative charged surface: 179.504  Volume: 322.5
  Hydrophobic surface: 438.313  Hydrophilic surface: 135.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01119267
CHEMSTAR-ZINC04556160