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ENAMINE-ZINC03507322

MMsINC code: MMs01480553

Type: Neutral
Formula: C17H13F2N3O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1F)C1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C17H13F2N3O2S/c1-22-16(24)11-4-2-3-5-13(11)21-17(22)25-9-15(23)20-14-8-10(18)6-7-12(14)19/h2-8H,9H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.372 g/mol  logS: -5.71969  SlogP: 3.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121216  Sterimol/B1: 2.05018  Sterimol/B2: 2.38125  Sterimol/B3: 2.99329
  Sterimol/B4: 8.55786  Sterimol/L: 18.0619 
 
 Surface and Volume Properties
  Accessible surface: 579.205  Positive charged surface: 322.436  Negative charged surface: 256.77  Volume: 306.125
  Hydrophobic surface: 467.962  Hydrophilic surface: 111.243
 
 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.