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CHEMBLOCK-ZINC03667493

 MMsINC code: MMs00539807
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S1\C(=N\c2ccc(F)cc2)\N(C)C(=O)C1CC(=O)NCc1ccccc1
InChI:   InChI=1/C19H18FN3O2S/c1-23-18(25)16(11-17(24)21-12-13-5-3-2-4-6-13)26-19(23)22-15-9-7-14(20)8-10-15/h2-10,16H,11-12H2,1H3,(H,21,24)/b22-19+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -5.27711  SlogP: 3.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440778  Sterimol/B1: 2.66273  Sterimol/B2: 3.45748  Sterimol/B3: 4.90975
  Sterimol/B4: 5.16395  Sterimol/L: 19.632 
 
 Surface and Volume Properties
  Accessible surface: 620.862  Positive charged surface: 348.7  Negative charged surface: 272.162  Volume: 337.375
  Hydrophobic surface: 482.929  Hydrophilic surface: 137.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.