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


OTAVA-ZINC05215189

 MMsINC code: MMs02589488
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNc1ccc(N(C)C)cc1)C
InChI:   InChI=1/C22H29N3O3S/c1-5-28-22(27)20-17-11-6-14(2)12-18(17)29-21(20)24-19(26)13-23-15-7-9-16(10-8-15)25(3)4/h7-10,14,23H,5-6,11-13H2,1-4H3,(H,24,26)/t14-/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)=127.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -5.38316  SlogP: 4.16614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016978  Sterimol/B1: 2.09776  Sterimol/B2: 2.53651  Sterimol/B3: 4.77966
  Sterimol/B4: 10.2049  Sterimol/L: 21.6512 
 
 Surface and Volume Properties
  Accessible surface: 747.492  Positive charged surface: 542.097  Negative charged surface: 205.395  Volume: 404.75
  Hydrophobic surface: 617.869  Hydrophilic surface: 129.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.