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


PUBCHEM-ZINC05762665

 MMsINC code: MMs03376063
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S1C2N(C(C(OCCN(C)C)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C20H27N3O4S/c1-20(2)16(19(26)27-11-10-22(3)4)23-17(25)15(18(23)28-20)21-14(24)12-13-8-6-5-7-9-13/h5-9,15-16,18H,10-12H2,1-4H3,(H,21,24)/t15-,16+,18-/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)=154.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.78983  SlogP: 0.88097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705717  Sterimol/B1: 2.20805  Sterimol/B2: 3.98046  Sterimol/B3: 6.28334
  Sterimol/B4: 7.18855  Sterimol/L: 18.9008 
 
 Surface and Volume Properties
  Accessible surface: 705.3  Positive charged surface: 444.041  Negative charged surface: 226.723  Volume: 384.375
  Hydrophobic surface: 536.979  Hydrophilic surface: 168.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03376064
PUBCHEM-ZINC05762665