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


CHEMDIV-ZINC01252403

 MMsINC code: MMs00864877
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1cc(O)ccc1)CCN(C2)C
InChI:   InChI=1/C16H17N3O2S/c1-19-6-5-11-12(8-19)22-16-13(11)15(21)17-14(18-16)9-3-2-4-10(20)7-9/h2-4,7,14,18,20H,5-6,8H2,1H3,(H,17,21)/t14-/m0/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)=44.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -2.85428  SlogP: 3.23237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178484  Sterimol/B1: 3.68036  Sterimol/B2: 3.9002  Sterimol/B3: 5.00857
  Sterimol/B4: 5.55663  Sterimol/L: 14.0119 
 
 Surface and Volume Properties
  Accessible surface: 528.272  Positive charged surface: 371.781  Negative charged surface: 156.491  Volume: 290.25
  Hydrophobic surface: 384.941  Hydrophilic surface: 143.331
 
 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


MMs00864878
CHEMDIV-ZINC01252403