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ENAMINE-ZINC03442903

 MMsINC code: MMs01445327
Type: Neutral
Formula: C18H17ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1ncnc2sc3CCCCc3c12)C
InChI:   InChI=1/C18H17ClN4OS2/c1-10(16(24)23-14-7-6-11(19)8-20-14)25-17-15-12-4-2-3-5-13(12)26-18(15)22-9-21-17/h6-10H,2-5H2,1H3,(H,20,23,24)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.946 g/mol  logS: -7.08519  SlogP: 4.73774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270036  Sterimol/B1: 2.37182  Sterimol/B2: 4.23498  Sterimol/B3: 4.25665
  Sterimol/B4: 7.04365  Sterimol/L: 18.3573 
 
 Surface and Volume Properties
  Accessible surface: 629.854  Positive charged surface: 374.514  Negative charged surface: 249.678  Volume: 347.125
  Hydrophobic surface: 481.638  Hydrophilic surface: 148.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.