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


PUBCHEM-ZINC05134265

 MMsINC code: MMs03209224
Type: Neutral
Formula: C18H31N3O4S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCCC1OCCO1
InChI:   InChI=1/C18H31N3O4S/c22-15(19-9-5-1-2-8-16-24-10-11-25-16)7-4-3-6-14-17-13(12-26-14)20-18(23)21-17/h13-14,16-17H,1-12H2,(H,19,22)(H2,20,21,23)/t13-,14-,17+/m1/s1

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)=48.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.529 g/mol  logS: -2.67562  SlogP: 1.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012838  Sterimol/B1: 2.90563  Sterimol/B2: 2.93749  Sterimol/B3: 3.09597
  Sterimol/B4: 5.42365  Sterimol/L: 25.1816 
 
 Surface and Volume Properties
  Accessible surface: 719.852  Positive charged surface: 568.273  Negative charged surface: 151.579  Volume: 369.5
  Hydrophobic surface: 496.393  Hydrophilic surface: 223.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.