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


NCID-ZINC06019912

 MMsINC code: MMs02518203
Type: Ionized
Formula: C16H16N3O7S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)COc1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C16H17N3O7S/c1-16(2)12(15(22)23)18-13(21)11(14(18)27-16)17-10(20)7-26-9-5-3-8(4-6-9)19(24)25/h3-6,11-12,14H,7H2,1-2H3,(H,17,20)(H,22,23)/p-1/t11-,12+,14-/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)=106.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.384 g/mol  logS: -4.54564  SlogP: -0.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346008  Sterimol/B1: 2.29574  Sterimol/B2: 3.26024  Sterimol/B3: 3.92914
  Sterimol/B4: 7.07761  Sterimol/L: 19.1493 
 
 Surface and Volume Properties
  Accessible surface: 620.069  Positive charged surface: 263.101  Negative charged surface: 326.29  Volume: 328
  Hydrophobic surface: 305.863  Hydrophilic surface: 314.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02518202
NCID-ZINC06019912