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


IFLAB-ZINC04086935

 MMsINC code: MMs02014710
Type: Ionized
Formula: C21H27N2O3S+
SMILES:   s1c2c(CC[NH+](C2)Cc2ccccc2)c(C(OC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C21H26N2O3S/c1-21(2,3)20(25)22-18-17(19(24)26-4)15-10-11-23(13-16(15)27-18)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,22,25)/p+1

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)=57.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.49813  SlogP: 3.19327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661205  Sterimol/B1: 2.15852  Sterimol/B2: 3.41881  Sterimol/B3: 4.50724
  Sterimol/B4: 10.1615  Sterimol/L: 16.9613 
 
 Surface and Volume Properties
  Accessible surface: 668.24  Positive charged surface: 471.968  Negative charged surface: 196.272  Volume: 380.625
  Hydrophobic surface: 557.075  Hydrophilic surface: 111.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02014709
IFLAB-ZINC04086935