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


OTAVA-ZINC02889907

 MMsINC code: MMs02581440
Type: Ionized
Formula: C21H19N2O6S2-
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1N1C(=O)C(Sc2ncccc2C(=O)[O-])CC1=O)C
InChI:   InChI=1/C21H20N2O6S2/c1-10-5-6-11-13(8-10)31-19(16(11)21(28)29-2)23-15(24)9-14(18(23)25)30-17-12(20(26)27)4-3-7-22-17/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,26,27)/p-1/t10-,14-/m0/s1

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)=56.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -5.94853  SlogP: 1.84214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927585  Sterimol/B1: 4.22142  Sterimol/B2: 4.29536  Sterimol/B3: 4.8278
  Sterimol/B4: 5.89592  Sterimol/L: 17.7174 
 
 Surface and Volume Properties
  Accessible surface: 642.949  Positive charged surface: 393.98  Negative charged surface: 248.969  Volume: 394.5
  Hydrophobic surface: 450.98  Hydrophilic surface: 191.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs02581439
OTAVA-ZINC02889907