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CHEMDIV-ZINC00941417

 MMsINC code: MMs00859542
Type: Neutral
Formula: C17H14ClFN4O2S
SMILES:   Clc1cc(NC(=O)CN2N=Nc3sc4CCCCc4c3C2=O)ccc1F
InChI:   InChI=1/C17H14ClFN4O2S/c18-11-7-9(5-6-12(11)19)20-14(24)8-23-17(25)15-10-3-1-2-4-13(10)26-16(15)21-22-23/h5-7H,1-4,8H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -5.83424  SlogP: 4.51254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869887  Sterimol/B1: 3.31726  Sterimol/B2: 4.70213  Sterimol/B3: 4.74969
  Sterimol/B4: 4.86216  Sterimol/L: 17.5188 
 
 Surface and Volume Properties
  Accessible surface: 605.615  Positive charged surface: 305.759  Negative charged surface: 299.856  Volume: 323.75
  Hydrophobic surface: 533.408  Hydrophilic surface: 72.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.