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ENAMINE-ZINC06997272

 MMsINC code: MMs01717496
Type: Neutral
Formula: C15H7Cl2F2N3OS
SMILES:   Clc1cc(cnc1Cl)C(=O)Nc1scc(n1)-c1cc(F)c(F)cc1
InChI:   InChI=1/C15H7Cl2F2N3OS/c16-9-3-8(5-20-13(9)17)14(23)22-15-21-12(6-24-15)7-1-2-10(18)11(19)4-7/h1-6H,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.209 g/mol  logS: -6.33308  SlogP: 5.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87434e-07  Sterimol/B1: 2.18298  Sterimol/B2: 2.18702  Sterimol/B3: 3.10693
  Sterimol/B4: 5.78473  Sterimol/L: 18.5495 
 
 Surface and Volume Properties
  Accessible surface: 563.801  Positive charged surface: 205.12  Negative charged surface: 358.682  Volume: 294.875
  Hydrophobic surface: 480.878  Hydrophilic surface: 82.923
 
 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.