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


PUBCHEM-ZINC00136562

 MMsINC code: MMs02635094
Type: Neutral
Formula: C15H10N2O4S
SMILES:   S=C1NC(=O)/C(/N1)=C\c1oc(cc1)-c1ccccc1C(O)=O
InChI:   InChI=1/C15H10N2O4S/c18-13-11(16-15(22)17-13)7-8-5-6-12(21-8)9-3-1-2-4-10(9)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,22)/b11-7+

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)=68.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.321 g/mol  logS: -5.83086  SlogP: 1.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102687  Sterimol/B1: 2.13161  Sterimol/B2: 4.75896  Sterimol/B3: 4.91511
  Sterimol/B4: 5.02226  Sterimol/L: 15.3924 
 
 Surface and Volume Properties
  Accessible surface: 510.474  Positive charged surface: 268.038  Negative charged surface: 242.436  Volume: 266.375
  Hydrophobic surface: 272.237  Hydrophilic surface: 238.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02635095
PUBCHEM-ZINC00136562