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


CHEMDIV-ZINC06799968

 MMsINC code: MMs01028459
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1N(C(C(=O)NC2CCCC(C)C2C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H24N2O2S/c1-11-7-6-9-15(12(11)2)19-17(21)13(3)20-18(22)14-8-4-5-10-16(14)23-20/h4-5,8,10-13,15H,6-7,9H2,1-3H3,(H,19,21)/t11-,12-,13-,15+/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)=80.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -5.39509  SlogP: 3.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722325  Sterimol/B1: 2.37002  Sterimol/B2: 4.2435  Sterimol/B3: 4.31488
  Sterimol/B4: 5.05516  Sterimol/L: 17.5494 
 
 Surface and Volume Properties
  Accessible surface: 572.926  Positive charged surface: 354.703  Negative charged surface: 218.223  Volume: 321.625
  Hydrophobic surface: 470.063  Hydrophilic surface: 102.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.