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


PUBCHEM-ZINC03726256

 MMsINC code: MMs03058368
Type: Neutral
Formula: C15H16ClFN2S
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1ccccc1F
InChI:   InChI=1/C15H16ClFN2S/c16-14-6-5-13(20-14)15(19-9-7-18-8-10-19)11-3-1-2-4-12(11)17/h1-6,15,18H,7-10H2/t15-/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)=74.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.824 g/mol  logS: -4.08721  SlogP: 3.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211503  Sterimol/B1: 2.28243  Sterimol/B2: 3.11881  Sterimol/B3: 4.89942
  Sterimol/B4: 9.41145  Sterimol/L: 11.8261 
 
 Surface and Volume Properties
  Accessible surface: 509.349  Positive charged surface: 292.138  Negative charged surface: 217.211  Volume: 278.125
  Hydrophobic surface: 477.387  Hydrophilic surface: 31.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03058369
PUBCHEM-ZINC03726256