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ENAMINE-ZINC03421522

 MMsINC code: MMs01432185
Type: Neutral
Formula: C17H17FN2O5S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(OCC(=O)N)=O)c1ccccc1F
InChI:   InChI=1/C17H17FN2O5S/c18-13-8-4-5-9-15(13)26(23,24)20-14(17(22)25-11-16(19)21)10-12-6-2-1-3-7-12/h1-9,14,20H,10-11H2,(H2,19,21)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.396 g/mol  logS: -4.03394  SlogP: 0.74377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177635  Sterimol/B1: 2.097  Sterimol/B2: 4.16531  Sterimol/B3: 4.96643
  Sterimol/B4: 7.18406  Sterimol/L: 15.4707 
 
 Surface and Volume Properties
  Accessible surface: 572.444  Positive charged surface: 329.81  Negative charged surface: 242.634  Volume: 323
  Hydrophobic surface: 361.461  Hydrophilic surface: 210.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.