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


AURORAFEINCHEMIE-ZINC03367152

 MMsINC code: MMs00456124
Type: Neutral
Formula: C21H35N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NC(CC)(C)C
InChI:   InChI=1/C21H35N3O4S/c1-8-21(6,7)23-20(26)18(15(4)5)22-19(25)16-12-11-13-17(14-16)29(27,28)24(9-2)10-3/h11-15,18H,8-10H2,1-7H3,(H,22,25)(H,23,26)/t18-/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)=80.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.594 g/mol  logS: -4.18571  SlogP: 2.7763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052438  Sterimol/B1: 3.61304  Sterimol/B2: 4.72555  Sterimol/B3: 4.81761
  Sterimol/B4: 5.54326  Sterimol/L: 20.0161 
 
 Surface and Volume Properties
  Accessible surface: 714.527  Positive charged surface: 449.251  Negative charged surface: 265.276  Volume: 419.75
  Hydrophobic surface: 485.548  Hydrophilic surface: 228.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.