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


PUBCHEM-ZINC00543621

 MMsINC code: MMs02701309
Type: Neutral
Formula: C15H15ClN4O2S
SMILES:   Clc1ccc(cc1)C1N(C(=S)NC)C(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C15H15ClN4O2S/c1-17-15(23)20-11(14(21)22)6-10-12(19-7-18-10)13(20)8-2-4-9(16)5-3-8/h2-5,7,11,13H,6H2,1H3,(H,17,23)(H,18,19)(H,21,22)/t11-,13-/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)=233.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.83 g/mol  logS: -4.31178  SlogP: 2.06357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172463  Sterimol/B1: 3.03516  Sterimol/B2: 3.4144  Sterimol/B3: 4.33801
  Sterimol/B4: 8.62993  Sterimol/L: 12.9065 
 
 Surface and Volume Properties
  Accessible surface: 509.659  Positive charged surface: 320.561  Negative charged surface: 189.098  Volume: 293.5
  Hydrophobic surface: 356.978  Hydrophilic surface: 152.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.