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


IFLAB-ZINC05183305

 MMsINC code: MMs02078492
Type: Ionized
Formula: C18H18N3O4S2-
SMILES:   S\1c2cc(S(=O)([O-])=[NH])ccc2N(CCC)/C/1=N/C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C18H18N3O4S2/c1-3-9-21-15-8-7-14(27(19,23)24)11-16(15)26-18(21)20-17(22)12-5-4-6-13(10-12)25-2/h4-8,10-11H,3,9H2,1-2H3,(H-,19,23,24)/q-1/b20-18-

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)=59.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -5.19181  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680864  Sterimol/B1: 2.08455  Sterimol/B2: 4.26365  Sterimol/B3: 4.29853
  Sterimol/B4: 11.2473  Sterimol/L: 17.7624 
 
 Surface and Volume Properties
  Accessible surface: 647.759  Positive charged surface: 351.541  Negative charged surface: 296.218  Volume: 354
  Hydrophobic surface: 432.592  Hydrophilic surface: 215.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02078491
IFLAB-ZINC05183305