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CHEMDIV-ZINC02721073

MMsINC code: MMs00886104

Type: Neutral
Formula: C18H17FN2OS
SMILES:   S(CCNC(=O)c1cc(F)ccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H17FN2OS/c1-12-17(15-7-2-3-8-16(15)21-12)23-10-9-20-18(22)13-5-4-6-14(19)11-13/h2-8,11,21H,9-10H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.411 g/mol  logS: -5.24502  SlogP: 4.13752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784321  Sterimol/B1: 2.17803  Sterimol/B2: 3.89725  Sterimol/B3: 4.56411
  Sterimol/B4: 8.1455  Sterimol/L: 17.3994 
 
 Surface and Volume Properties
  Accessible surface: 587.926  Positive charged surface: 318.943  Negative charged surface: 264.552  Volume: 308.375
  Hydrophobic surface: 491.867  Hydrophilic surface: 96.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.