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OTAVA-ZINC06166750

 MMsINC code: MMs02608515
Type: Neutral
Formula: C20H12ClF3N4O2S
SMILES:   Clc1ccc(cc1NC(=O)CN1N=Nc2sc(cc2C1=O)-c1ccccc1)C(F)(F)F
InChI:   InChI=1/C20H12ClF3N4O2S/c21-14-7-6-12(20(22,23)24)8-15(14)25-17(29)10-28-19(30)13-9-16(31-18(13)26-27-28)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.855 g/mol  logS: -7.90218  SlogP: 6.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423209  Sterimol/B1: 3.33913  Sterimol/B2: 4.19029  Sterimol/B3: 4.44255
  Sterimol/B4: 6.50907  Sterimol/L: 19.6221 
 
 Surface and Volume Properties
  Accessible surface: 680.866  Positive charged surface: 237.124  Negative charged surface: 443.741  Volume: 365.875
  Hydrophobic surface: 504.439  Hydrophilic surface: 176.427
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.