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


OTAVA-ZINC05214233

 MMsINC code: MMs02589211
Type: Neutral
Formula: C18H19NO3S2
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N(C(C(CC)C)C(O)=O)C1=S
InChI:   InChI=1/C18H19NO3S2/c1-3-12(2)15(17(21)22)19-16(20)14(24-18(19)23)11-7-10-13-8-5-4-6-9-13/h4-12,15H,3H2,1-2H3,(H,21,22)/b10-7+,14-11-/t12-,15-/m1/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)=72.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -6.29903  SlogP: 3.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074621  Sterimol/B1: 2.24775  Sterimol/B2: 4.07541  Sterimol/B3: 5.11448
  Sterimol/B4: 7.19486  Sterimol/L: 17.5092 
 
 Surface and Volume Properties
  Accessible surface: 604.943  Positive charged surface: 287.605  Negative charged surface: 317.338  Volume: 334.25
  Hydrophobic surface: 369.958  Hydrophilic surface: 234.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02589212
OTAVA-ZINC05214233