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


CHEMDIV-ZINC04687672

 MMsINC code: MMs00942349
Type: Neutral
Formula: C19H18N4O5S
SMILES:   S(=O)(=O)(N(CCC#N)C)c1cc2c(NC=C(C(=O)NCc3occc3)C2=O)cc1
InChI:   InChI=1/C19H18N4O5S/c1-23(8-3-7-20)29(26,27)14-5-6-17-15(10-14)18(24)16(12-21-17)19(25)22-11-13-4-2-9-28-13/h2,4-6,9-10,12H,3,8,11H2,1H3,(H,21,24)(H,22,25)

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)=44.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.442 g/mol  logS: -3.78214  SlogP: 1.88868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399663  Sterimol/B1: 2.78126  Sterimol/B2: 3.19315  Sterimol/B3: 4.4899
  Sterimol/B4: 8.23026  Sterimol/L: 19.2429 
 
 Surface and Volume Properties
  Accessible surface: 665.47  Positive charged surface: 373.964  Negative charged surface: 291.506  Volume: 361.125
  Hydrophobic surface: 423.918  Hydrophilic surface: 241.552
 
 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.