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ENAMINE-ZINC03422009

 MMsINC code: MMs01432447
Type: Neutral
Formula: C10H11F3N2O4S
SMILES:   S(=O)(=O)(NCCC(=O)N)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C10H11F3N2O4S/c11-10(12,13)19-7-1-3-8(4-2-7)20(17,18)15-6-5-9(14)16/h1-4,15H,5-6H2,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.268 g/mol  logS: -2.57267  SlogP: 1.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825087  Sterimol/B1: 2.3291  Sterimol/B2: 4.22084  Sterimol/B3: 5.19874
  Sterimol/B4: 5.41851  Sterimol/L: 14.4611 
 
 Surface and Volume Properties
  Accessible surface: 483.409  Positive charged surface: 218.219  Negative charged surface: 265.19  Volume: 230.875
  Hydrophobic surface: 172.008  Hydrophilic surface: 311.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.