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IFLAB-ZINC00150599

 MMsINC code: MMs01976248
Type: Neutral
Formula: C10H7ClFN3OS
SMILES:   Clc1cccc(F)c1CSC1=NC(=O)C=NN1
InChI:   InChI=1/C10H7ClFN3OS/c11-7-2-1-3-8(12)6(7)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.703 g/mol  logS: -4.47828  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076262  Sterimol/B1: 3.65919  Sterimol/B2: 3.85511  Sterimol/B3: 4.17846
  Sterimol/B4: 4.75443  Sterimol/L: 14.4474 
 
 Surface and Volume Properties
  Accessible surface: 442.772  Positive charged surface: 202.324  Negative charged surface: 240.448  Volume: 214.75
  Hydrophobic surface: 258.486  Hydrophilic surface: 184.286
 
 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.