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


CHEMDIV-ZINC07002570

 MMsINC code: MMs01069850
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1cccc1C1N(CCNC(C)C)C(=O)c2c(cccc2)C1C(O)=O
InChI:   InChI=1/C19H22N2O3S/c1-12(2)20-9-10-21-17(15-8-5-11-25-15)16(19(23)24)13-6-3-4-7-14(13)18(21)22/h3-8,11-12,16-17,20H,9-10H2,1-2H3,(H,23,24)/t16-,17-/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)=69.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.47522  SlogP: 3.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162042  Sterimol/B1: 3.52517  Sterimol/B2: 4.75515  Sterimol/B3: 5.65666
  Sterimol/B4: 5.87382  Sterimol/L: 15.3708 
 
 Surface and Volume Properties
  Accessible surface: 590.011  Positive charged surface: 367.325  Negative charged surface: 222.686  Volume: 338.75
  Hydrophobic surface: 439.119  Hydrophilic surface: 150.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.