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


CHEMDIV-ZINC06748278

 MMsINC code: MMs01010617
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(CC)C=1NC(=O)C2=C(NC(=O)CC2c2cc(O)ccc2)N=1
InChI:   InChI=1/C15H15N3O3S/c1-2-22-15-17-13-12(14(21)18-15)10(7-11(20)16-13)8-4-3-5-9(19)6-8/h3-6,10,19H,2,7H2,1H3,(H2,16,17,18,20,21)/t10-/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)=7.31116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.95131  SlogP: 1.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165573  Sterimol/B1: 3.6615  Sterimol/B2: 3.66887  Sterimol/B3: 4.98329
  Sterimol/B4: 5.77145  Sterimol/L: 15.4132 
 
 Surface and Volume Properties
  Accessible surface: 530.66  Positive charged surface: 321.604  Negative charged surface: 209.056  Volume: 276.5
  Hydrophobic surface: 269.163  Hydrophilic surface: 261.497
 
 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: no related molecules available.