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


OTAVA-ZINC05214134

 MMsINC code: MMs02589161
Type: Ionized
Formula: C18H20NO3S2-
SMILES:   S1\C(=C/c2ccc(cc2)C(C)C)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C18H21NO3S2/c1-10(2)13-7-5-12(6-8-13)9-14-16(20)19(18(23)24-14)15(11(3)4)17(21)22/h5-11,15H,1-4H3,(H,21,22)/p-1/b14-9-/t15-/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)=56.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.494 g/mol  logS: -6.72935  SlogP: 2.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568331  Sterimol/B1: 3.38382  Sterimol/B2: 3.50634  Sterimol/B3: 4.90615
  Sterimol/B4: 5.61088  Sterimol/L: 17.9899 
 
 Surface and Volume Properties
  Accessible surface: 613.111  Positive charged surface: 322.93  Negative charged surface: 290.181  Volume: 339.875
  Hydrophobic surface: 357.694  Hydrophilic surface: 255.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02589160
OTAVA-ZINC05214134