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ENAMINE-ZINC03472318

 MMsINC code: MMs01461800
Type: Neutral
Formula: C17H15Cl2N5OS
SMILES:   Clc1ccccc1CNC(=O)CSc1nnc(n1N)-c1cc(Cl)ccc1
InChI:   InChI=1/C17H15Cl2N5OS/c18-13-6-3-5-11(8-13)16-22-23-17(24(16)20)26-10-15(25)21-9-12-4-1-2-7-14(12)19/h1-8H,9-10,20H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.313 g/mol  logS: -7.68116  SlogP: 3.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244736  Sterimol/B1: 2.53552  Sterimol/B2: 3.51428  Sterimol/B3: 5.12098
  Sterimol/B4: 5.7712  Sterimol/L: 20.8257 
 
 Surface and Volume Properties
  Accessible surface: 660.177  Positive charged surface: 296.562  Negative charged surface: 363.615  Volume: 346.5
  Hydrophobic surface: 484.665  Hydrophilic surface: 175.512
 
 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.