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


OTAVA-ZINC01973106

 MMsINC code: MMs02575304
Type: Neutral
Formula: C14H16N4O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NNC(=O)C)C2=O
InChI:   InChI=1/C14H16N4O3S/c1-8(19)16-17-11(20)6-18-7-15-13-12(14(18)21)9-4-2-3-5-10(9)22-13/h7H,2-6H2,1H3,(H,16,19)(H,17,20)

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)=48.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.373 g/mol  logS: -3.49998  SlogP: 0.90974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524446  Sterimol/B1: 2.77336  Sterimol/B2: 2.80798  Sterimol/B3: 4.38093
  Sterimol/B4: 6.42721  Sterimol/L: 17.2606 
 
 Surface and Volume Properties
  Accessible surface: 545.195  Positive charged surface: 352.193  Negative charged surface: 193.002  Volume: 281.125
  Hydrophobic surface: 372.561  Hydrophilic surface: 172.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.