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ENAMINE-ZINC02628499

 MMsINC code: MMs01260579
Type: Neutral
Formula: C21H16ClN3OS2
SMILES:   Clc1ccccc1NC(=O)c1ccccc1Sc1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C21H16ClN3OS2/c1-12-13(2)27-20-18(12)21(24-11-23-20)28-17-10-6-3-7-14(17)19(26)25-16-9-5-4-8-15(16)22/h3-11H,1-2H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.964 g/mol  logS: -8.88733  SlogP: 6.36504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179458  Sterimol/B1: 1.969  Sterimol/B2: 6.68014  Sterimol/B3: 6.87093
  Sterimol/B4: 7.38705  Sterimol/L: 14.6783 
 
 Surface and Volume Properties
  Accessible surface: 639.611  Positive charged surface: 320.975  Negative charged surface: 314.718  Volume: 375.125
  Hydrophobic surface: 551.726  Hydrophilic surface: 87.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.