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


CHEMDIV-ZINC06752279

 MMsINC code: MMs01015437
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(Cc1cc(OC)ccc1)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2
InChI:   InChI=1/C23H28N4O2S/c1-3-20(22(28)25-17-8-4-5-9-17)27-21-14-24-12-11-19(21)26-23(27)30-15-16-7-6-10-18(13-16)29-2/h6-7,10-14,17,20H,3-5,8-9,15H2,1-2H3,(H,25,28)/t20-/m1/s1

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)=71.9386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.53934  SlogP: 5.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1579  Sterimol/B1: 2.4249  Sterimol/B2: 6.49195  Sterimol/B3: 7.16755
  Sterimol/B4: 8.80581  Sterimol/L: 15.624 
 
 Surface and Volume Properties
  Accessible surface: 723.537  Positive charged surface: 526.318  Negative charged surface: 197.219  Volume: 413.375
  Hydrophobic surface: 622.898  Hydrophilic surface: 100.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.