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


OTAVA-ZINC05374737

 MMsINC code: MMs02594744
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)NC(CCC(=O)N)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C17H17N3O5S2/c1-20-15(23)12(27-17(20)26)8-9-2-4-10(5-3-9)14(22)19-11(16(24)25)6-7-13(18)21/h2-5,8,11H,6-7H2,1H3,(H2,18,21)(H,19,22)(H,24,25)/b12-8+/t11-/m1/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)=69.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -4.74217  SlogP: 0.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491334  Sterimol/B1: 3.26567  Sterimol/B2: 3.43142  Sterimol/B3: 3.46288
  Sterimol/B4: 7.82592  Sterimol/L: 17.7358 
 
 Surface and Volume Properties
  Accessible surface: 647.857  Positive charged surface: 352.081  Negative charged surface: 295.777  Volume: 345.375
  Hydrophobic surface: 282.059  Hydrophilic surface: 365.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02594745
OTAVA-ZINC05374737