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


OTAVA-ZINC05581767

 MMsINC code: MMs02603621
Type: Neutral
Formula: C12H14ClN5OS
SMILES:   Clc1ccc(NC(=O)C(Sc2nnc(n2N)C)C)cc1
InChI:   InChI=1/C12H14ClN5OS/c1-7(20-12-17-16-8(2)18(12)14)11(19)15-10-5-3-9(13)4-6-10/h3-7H,14H2,1-2H3,(H,15,19)/t7-/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)=65.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.797 g/mol  logS: -4.63667  SlogP: 2.07302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02201  Sterimol/B1: 2.48701  Sterimol/B2: 3.61684  Sterimol/B3: 3.82389
  Sterimol/B4: 4.31988  Sterimol/L: 18.323 
 
 Surface and Volume Properties
  Accessible surface: 537.775  Positive charged surface: 276.509  Negative charged surface: 261.266  Volume: 271.625
  Hydrophobic surface: 359.008  Hydrophilic surface: 178.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.