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ENAMINE-ZINC04601101

 MMsINC code: MMs01550287
Type: Neutral
Formula: C16H16ClN5OS2
SMILES:   Clc1ccc(cc1)CCNC(=O)CSc1nnc(n1N)-c1sccc1
InChI:   InChI=1/C16H16ClN5OS2/c17-12-5-3-11(4-6-12)7-8-19-14(23)10-25-16-21-20-15(22(16)18)13-2-1-9-24-13/h1-6,9H,7-8,10,18H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.923 g/mol  logS: -6.63089  SlogP: 2.82477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211205  Sterimol/B1: 2.78376  Sterimol/B2: 3.62543  Sterimol/B3: 3.69279
  Sterimol/B4: 5.11705  Sterimol/L: 23.6794 
 
 Surface and Volume Properties
  Accessible surface: 656.038  Positive charged surface: 326.294  Negative charged surface: 329.744  Volume: 342
  Hydrophobic surface: 482.451  Hydrophilic surface: 173.587
 
 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.