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


NCID-ZINC01610111

 MMsINC code: MMs02261009
Type: Ionized
Formula: C19H14ClN2O4S-
SMILES:   Clc1ccc(N2C3(SC(CC(=O)[O-])C2=O)c2cc(ccc2NC3=O)C)cc1
InChI:   InChI=1/C19H15ClN2O4S/c1-10-2-7-14-13(8-10)19(18(26)21-14)22(12-5-3-11(20)4-6-12)17(25)15(27-19)9-16(23)24/h2-8,15H,9H2,1H3,(H,21,26)(H,23,24)/p-1/t15-,19-/m0/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)=83.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -6.14291  SlogP: 2.35342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316682  Sterimol/B1: 2.27221  Sterimol/B2: 2.50197  Sterimol/B3: 7.36251
  Sterimol/B4: 9.17622  Sterimol/L: 13.1392 
 
 Surface and Volume Properties
  Accessible surface: 597.015  Positive charged surface: 265.745  Negative charged surface: 331.27  Volume: 342.125
  Hydrophobic surface: 392.838  Hydrophilic surface: 204.177
 
 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:


MMs02261008
NCID-ZINC01610111