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MAYBRIDGE-ZINC01042834

 MMsINC code: MMs02154821
Type: Neutral
Formula: C14H14ClN5O3S2
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(nc(SC)n1)C1CC1
InChI:   InChI=1/C14H14ClN5O3S2/c1-24-14-17-11(8-6-7-8)16-12(19-14)18-13(21)20-25(22,23)10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.883 g/mol  logS: -5.79342  SlogP: 2.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129441  Sterimol/B1: 2.52348  Sterimol/B2: 3.549  Sterimol/B3: 5.47672
  Sterimol/B4: 8.24469  Sterimol/L: 15.3758 
 
 Surface and Volume Properties
  Accessible surface: 594.524  Positive charged surface: 301.185  Negative charged surface: 293.339  Volume: 324.125
  Hydrophobic surface: 347.066  Hydrophilic surface: 247.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.