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ENAMINE-ZINC03531265

 MMsINC code: MMs01493864
Type: Neutral
Formula: C17H19F2N3O6S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccc(OC(F)F)cc2)CC1
InChI:   InChI=1/C17H19F2N3O6S/c1-17(10-2-4-12(5-3-10)28-15(18)19)14(24)22(16(25)21-17)8-13(23)20-11-6-7-29(26,27)9-11/h2-5,11,15H,6-9H2,1H3,(H,20,23)(H,21,25)/t11-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.416 g/mol  logS: -2.8982  SlogP: 1.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829248  Sterimol/B1: 2.47541  Sterimol/B2: 2.78878  Sterimol/B3: 4.88401
  Sterimol/B4: 9.37198  Sterimol/L: 15.1036 
 
 Surface and Volume Properties
  Accessible surface: 640.104  Positive charged surface: 345.245  Negative charged surface: 294.859  Volume: 346.625
  Hydrophobic surface: 339.513  Hydrophilic surface: 300.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.