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


NCID-ZINC01584418

 MMsINC code: MMs02241089
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)c1ccccc1)C(OC)=O
InChI:   InChI=1/C17H15N3O3S2/c1-23-17(22)13-10-25-16(20-13)12-9-24-14(19-12)7-8-18-15(21)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,21)

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)=72.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.12057  SlogP: 3.02567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326593  Sterimol/B1: 2.84838  Sterimol/B2: 4.47858  Sterimol/B3: 4.48669
  Sterimol/B4: 4.62046  Sterimol/L: 21.8659 
 
 Surface and Volume Properties
  Accessible surface: 654.052  Positive charged surface: 364.6  Negative charged surface: 289.452  Volume: 330.625
  Hydrophobic surface: 534.265  Hydrophilic surface: 119.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.