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


CHEMDIV-ZINC06918184

 MMsINC code: MMs01062225
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CC(CCC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C18H23N3O3S2/c1-12-3-2-8-21(9-12)17(22)13-4-6-14(7-5-13)19-18-20-15-10-26(23,24)11-16(15)25-18/h4-7,12,15-16H,2-3,8-11H2,1H3,(H,19,20)/t12-,15-,16+/m1/s1

Download   format file 
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)=96.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -4.13449  SlogP: 2.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314831  Sterimol/B1: 2.96038  Sterimol/B2: 3.24238  Sterimol/B3: 3.81524
  Sterimol/B4: 5.29263  Sterimol/L: 20.002 
 
 Surface and Volume Properties
  Accessible surface: 622.204  Positive charged surface: 389.341  Negative charged surface: 232.862  Volume: 346.5
  Hydrophobic surface: 425.193  Hydrophilic surface: 197.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.