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


ENAMINE-ZINC06648592

 MMsINC code: MMs01690122
Type: Neutral
Formula: C14H17ClN6O2S
SMILES:   Clc1cc(NC(=O)C(NC(=O)N)CCSC)c(-n2ncnc2)cc1
InChI:   InChI=1/C14H17ClN6O2S/c1-24-5-4-10(20-14(16)23)13(22)19-11-6-9(15)2-3-12(11)21-8-17-7-18-21/h2-3,6-8,10H,4-5H2,1H3,(H,19,22)(H3,16,20,23)/t10-/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)=65.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.849 g/mol  logS: -3.95106  SlogP: 1.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10439  Sterimol/B1: 2.72164  Sterimol/B2: 3.70767  Sterimol/B3: 5.24807
  Sterimol/B4: 7.9558  Sterimol/L: 14.9923 
 
 Surface and Volume Properties
  Accessible surface: 603.662  Positive charged surface: 354.835  Negative charged surface: 248.827  Volume: 316.5
  Hydrophobic surface: 373.411  Hydrophilic surface: 230.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.