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ENAMINE-ZINC03263577

 MMsINC code: MMs01338178
Type: Neutral
Formula: C16H11ClFN3OS
SMILES:   Clc1cc(F)ccc1NC(=O)CSc1ncnc2c1cccc2
InChI:   InChI=1/C16H11ClFN3OS/c17-12-7-10(18)5-6-14(12)21-15(22)8-23-16-11-3-1-2-4-13(11)19-9-20-16/h1-7,9H,8H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.801 g/mol  logS: -6.49278  SlogP: 4.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108336  Sterimol/B1: 2.5465  Sterimol/B2: 2.72353  Sterimol/B3: 2.97854
  Sterimol/B4: 7.08228  Sterimol/L: 18.0071 
 
 Surface and Volume Properties
  Accessible surface: 553.169  Positive charged surface: 272.721  Negative charged surface: 274.913  Volume: 293.5
  Hydrophobic surface: 427.333  Hydrophilic surface: 125.836
 
 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.