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


CHEMBRIDGE-ZINC02177776

 MMsINC code: MMs00703466
Type: Neutral
Formula: C14H14N4O4S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1C(OC)=O)NC(=O)C
InChI:   InChI=1/C14H14N4O4S2/c1-8(19)15-13-17-18-14(24-13)23-7-11(20)16-10-6-4-3-5-9(10)12(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19)

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)=76.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.422 g/mol  logS: -5.53384  SlogP: 2.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856591  Sterimol/B1: 2.20144  Sterimol/B2: 3.33843  Sterimol/B3: 4.88203
  Sterimol/B4: 6.17215  Sterimol/L: 19.2762 
 
 Surface and Volume Properties
  Accessible surface: 608.549  Positive charged surface: 351.048  Negative charged surface: 257.501  Volume: 308.75
  Hydrophobic surface: 407.253  Hydrophilic surface: 201.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.