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CHEMBLOCK-ZINC04615053

 MMsINC code: MMs00561909
Type: Neutral
Formula: C16H13ClF2N2O2S
SMILES:   Clc1cc(F)c(F)cc1C(=O)Nc1sc2c(n1)CC(CC2=O)(C)C
InChI:   InChI=1/C16H13ClF2N2O2S/c1-16(2)5-11-13(12(22)6-16)24-15(20-11)21-14(23)7-3-9(18)10(19)4-8(7)17/h3-4H,5-6H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.807 g/mol  logS: -6.05924  SlogP: 4.48207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030914  Sterimol/B1: 3.01738  Sterimol/B2: 3.27286  Sterimol/B3: 3.64017
  Sterimol/B4: 5.93719  Sterimol/L: 17.4066 
 
 Surface and Volume Properties
  Accessible surface: 546.353  Positive charged surface: 258.597  Negative charged surface: 287.755  Volume: 297.75
  Hydrophobic surface: 415.452  Hydrophilic surface: 130.901
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.