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


ASINEX-ZINC00816445

 MMsINC code: MMs00178970
Type: Ionized
Formula: C17H17N2O5S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)C
InChI:   InChI=1/C17H18N2O5S/c1-9(2)15(17(21)22)18-25(23,24)13-8-7-12-14-10(13)5-4-6-11(14)16(20)19(12)3/h4-9,15,18H,1-3H3,(H,21,22)/p-1/t15-/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)=57.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.398 g/mol  logS: -4.30628  SlogP: 0.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231319  Sterimol/B1: 2.34651  Sterimol/B2: 2.65133  Sterimol/B3: 6.69348
  Sterimol/B4: 7.57242  Sterimol/L: 14.3278 
 
 Surface and Volume Properties
  Accessible surface: 541.572  Positive charged surface: 294.155  Negative charged surface: 241.712  Volume: 314.875
  Hydrophobic surface: 329.169  Hydrophilic surface: 212.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00178969
ASINEX-ZINC00816445