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


PHARMEK-ZINC01756806

 MMsINC code: MMs02621676
Type: Neutral
Formula: C17H24ClN3S
SMILES:   Clc1ccc(N2NC3(N=C2S)CCC(CC3)C(C)(C)C)cc1
InChI:   InChI=1/C17H24ClN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22)/t12-,17-

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)=81.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.919 g/mol  logS: -6.78857  SlogP: 4.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817829  Sterimol/B1: 2.36547  Sterimol/B2: 4.05312  Sterimol/B3: 4.18627
  Sterimol/B4: 5.14732  Sterimol/L: 17.6925 
 
 Surface and Volume Properties
  Accessible surface: 576.335  Positive charged surface: 330.789  Negative charged surface: 245.546  Volume: 327
  Hydrophobic surface: 459.723  Hydrophilic surface: 116.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.