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


PUBCHEM-ZINC00024890

 MMsINC code: MMs02626943
Type: Ionized
Formula: C19H16NO2S-
SMILES:   S1CCC(c2cc(ccc12)C#Cc1ncc(cc1)C(=O)[O-])(C)C
InChI:   InChI=1/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)/p-1

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)=52.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.61669  SlogP: 2.61831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292645  Sterimol/B1: 2.26583  Sterimol/B2: 2.74669  Sterimol/B3: 4.92882
  Sterimol/B4: 6.70335  Sterimol/L: 18.5899 
 
 Surface and Volume Properties
  Accessible surface: 575.57  Positive charged surface: 312.894  Negative charged surface: 262.676  Volume: 310.875
  Hydrophobic surface: 395.252  Hydrophilic surface: 180.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02626942
PUBCHEM-ZINC00024890