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


OTAVA-ZINC05605821

 MMsINC code: MMs02604032
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1nnc(n1N)C(C)C
InChI:   InChI=1/C14H18N4O2S/c1-9(2)12-16-17-14(18(12)15)21-8-10-4-6-11(7-5-10)13(19)20-3/h4-7,9H,8,15H2,1-3H3

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)=53.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -4.13191  SlogP: 2.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369429  Sterimol/B1: 2.38983  Sterimol/B2: 2.6436  Sterimol/B3: 4.61367
  Sterimol/B4: 5.29106  Sterimol/L: 19.21 
 
 Surface and Volume Properties
  Accessible surface: 574.797  Positive charged surface: 377.441  Negative charged surface: 197.356  Volume: 289.5
  Hydrophobic surface: 366.819  Hydrophilic surface: 207.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.