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


OTAVA-ZINC05372680

 MMsINC code: MMs02593430
Type: Neutral
Formula: C21H18N4O2S
SMILES:   S1\C(=C/c2c3c(n(c2)C)cccc3)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H18N4O2S/c1-13(26)22-15-7-9-16(10-8-15)23-21-24-20(27)19(28-21)11-14-12-25(2)18-6-4-3-5-17(14)18/h3-12H,1-2H3,(H,22,26)(H,23,24,27)/b19-11+

Download   format file 
Drug Similarity  |  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)=98.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -5.40265  SlogP: 4.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427077  Sterimol/B1: 2.32446  Sterimol/B2: 2.92709  Sterimol/B3: 5.03162
  Sterimol/B4: 8.08301  Sterimol/L: 19.9257 
 
 Surface and Volume Properties
  Accessible surface: 670.854  Positive charged surface: 385.439  Negative charged surface: 279.443  Volume: 361.625
  Hydrophobic surface: 499.669  Hydrophilic surface: 171.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.