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


OTAVA-ZINC05374832

 MMsINC code: MMs02594828
Type: Neutral
Formula: C17H18N2O4S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(CCC)C(O)=O)C1=S
InChI:   InChI=1/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/b13-9-/t12-/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)=79.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -5.45056  SlogP: 2.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325756  Sterimol/B1: 2.70081  Sterimol/B2: 4.00257  Sterimol/B3: 4.12086
  Sterimol/B4: 6.95316  Sterimol/L: 19.0675 
 
 Surface and Volume Properties
  Accessible surface: 635.716  Positive charged surface: 335.276  Negative charged surface: 300.44  Volume: 336
  Hydrophobic surface: 363.412  Hydrophilic surface: 272.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02594829
OTAVA-ZINC05374832