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ENAMINE-ZINC02625454

 MMsINC code: MMs01258399
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1ccc(NC(=O)C(Sc2ncnc3sc(C)c(c23)C)C)cc1
InChI:   InChI=1/C17H16ClN3OS2/c1-9-10(2)23-16-14(9)17(20-8-19-16)24-11(3)15(22)21-13-6-4-12(18)5-7-13/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.41712  SlogP: 5.08084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210376  Sterimol/B1: 2.6767  Sterimol/B2: 2.81364  Sterimol/B3: 3.36409
  Sterimol/B4: 7.67545  Sterimol/L: 18.7072 
 
 Surface and Volume Properties
  Accessible surface: 606.022  Positive charged surface: 303.412  Negative charged surface: 297.872  Volume: 332.25
  Hydrophobic surface: 475.162  Hydrophilic surface: 130.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.