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


CHEMDIV-ZINC06798724

 MMsINC code: MMs01027078
Type: Neutral
Formula: C19H23N5O2S
SMILES:   s1c(nnc1N(CC(=O)NC1CCCc2c1cccc2)C)N1CCCC1=O
InChI:   InChI=1/C19H23N5O2S/c1-23(18-21-22-19(27-18)24-11-5-10-17(24)26)12-16(25)20-15-9-4-7-13-6-2-3-8-14(13)15/h2-3,6,8,15H,4-5,7,9-12H2,1H3,(H,20,25)/t15-/m0/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)=74.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -5.0222  SlogP: 2.39037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492757  Sterimol/B1: 2.08692  Sterimol/B2: 3.09316  Sterimol/B3: 4.57773
  Sterimol/B4: 8.04986  Sterimol/L: 18.8124 
 
 Surface and Volume Properties
  Accessible surface: 642.517  Positive charged surface: 438.689  Negative charged surface: 203.828  Volume: 358.375
  Hydrophobic surface: 521.061  Hydrophilic surface: 121.456
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.