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PUBCHEM-ZINC00412871

 MMsINC code: MMs02678679
Type: Neutral
Formula: C13H12ClN3O2S
SMILES:   Clc1ccccc1NC(=O)c1sc(nc1C)NC(=O)C
InChI:   InChI=1/C13H12ClN3O2S/c1-7-11(20-13(15-7)16-8(2)18)12(19)17-10-6-4-3-5-9(10)14/h3-6H,1-2H3,(H,17,19)(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.777 g/mol  logS: -4.23629  SlogP: 3.31562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175837  Sterimol/B1: 2.24814  Sterimol/B2: 2.62627  Sterimol/B3: 3.09276
  Sterimol/B4: 8.37437  Sterimol/L: 16.4446 
 
 Surface and Volume Properties
  Accessible surface: 526.565  Positive charged surface: 270.85  Negative charged surface: 255.714  Volume: 262.875
  Hydrophobic surface: 417.754  Hydrophilic surface: 108.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.