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ENAMINE-ZINC06859791

 MMsINC code: MMs01707190
Type: Ionized
Formula: C14H14FN2O4S2-
SMILES:   S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1F
InChI:   InChI=1/C14H14FN2O4S2/c15-13-3-1-2-4-14(13)23(20,21)17-10-9-11-5-7-12(8-6-11)22(16,18)19/h1-8,17H,9-10H2,(H-,16,18,19)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.59821  SlogP: 1.31827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096368  Sterimol/B1: 2.50909  Sterimol/B2: 3.6487  Sterimol/B3: 4.01169
  Sterimol/B4: 6.96203  Sterimol/L: 16.2015 
 
 Surface and Volume Properties
  Accessible surface: 557.916  Positive charged surface: 244.078  Negative charged surface: 313.838  Volume: 289.875
  Hydrophobic surface: 366.305  Hydrophilic surface: 191.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01707189
ENAMINE-ZINC06859791