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


CHEMSTAR-ZINC04556448

 MMsINC code: MMs01119628
Type: Ionized
Formula: C21H16NO4S-
SMILES:   S1CC(NC1c1ccc(OC(=O)c2c3c(ccc2)cccc3)cc1)C(=O)[O-]
InChI:   InChI=1/C21H17NO4S/c23-20(24)18-12-27-19(22-18)14-8-10-15(11-9-14)26-21(25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-19,22H,12H2,(H,23,24)/p-1/t18-,19+/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)=104.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -6.39506  SlogP: 2.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317259  Sterimol/B1: 3.03005  Sterimol/B2: 3.4287  Sterimol/B3: 3.6036
  Sterimol/B4: 7.12196  Sterimol/L: 19.202 
 
 Surface and Volume Properties
  Accessible surface: 637.694  Positive charged surface: 311.734  Negative charged surface: 312.985  Volume: 343.875
  Hydrophobic surface: 464.855  Hydrophilic surface: 172.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01119627
CHEMSTAR-ZINC04556448