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


PUBCHEM-ZINC06358074

 MMsINC code: MMs03684432
Type: Neutral
Formula: C18H23ClN4O2S
SMILES:   Clc1ccc(cc1)CC(NC(=O)c1nc(sc1)C(N)CC(C)C)C(=O)N
InChI:   InChI=1/C18H23ClN4O2S/c1-10(2)7-13(20)18-23-15(9-26-18)17(25)22-14(16(21)24)8-11-3-5-12(19)6-4-11/h3-6,9-10,13-14H,7-8,20H2,1-2H3,(H2,21,24)(H,22,25)/t13-,14+/m0/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)=70.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.927 g/mol  logS: -4.45194  SlogP: 2.76427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104879  Sterimol/B1: 4.13987  Sterimol/B2: 4.36405  Sterimol/B3: 5.67148
  Sterimol/B4: 6.50173  Sterimol/L: 15.3317 
 
 Surface and Volume Properties
  Accessible surface: 650.817  Positive charged surface: 351.97  Negative charged surface: 298.847  Volume: 361.25
  Hydrophobic surface: 432.826  Hydrophilic surface: 217.991
 
 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.