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ASINEX-ZINC00687012

 MMsINC code: MMs00148890
Type: Neutral
Formula: C19H20FNO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C19H20FNO4S/c1-4-24-18(23)15-13-9-19(2,3)25-10-14(13)26-17(15)21-16(22)11-5-7-12(20)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.436 g/mol  logS: -5.43121  SlogP: 4.43387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483723  Sterimol/B1: 2.37562  Sterimol/B2: 2.52337  Sterimol/B3: 4.74748
  Sterimol/B4: 9.84606  Sterimol/L: 17.6044 
 
 Surface and Volume Properties
  Accessible surface: 624.504  Positive charged surface: 361.766  Negative charged surface: 262.738  Volume: 337.75
  Hydrophobic surface: 480.816  Hydrophilic surface: 143.688
 
 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.