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ENAMINE-ZINC03205672

 MMsINC code: MMs01305854
Type: Neutral
Formula: C19H14F2N2O6S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(ONC(=O)c1ccc(OC(F)F)cc1)=O
InChI:   InChI=1/C19H14F2N2O6S2/c20-19(21)28-15-9-5-12(6-10-15)17(24)22-29-18(25)13-3-7-14(8-4-13)23-31(26,27)16-2-1-11-30-16/h1-11,19,23H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.457 g/mol  logS: -5.5801  SlogP: 4.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388803  Sterimol/B1: 2.097  Sterimol/B2: 2.92242  Sterimol/B3: 5.20404
  Sterimol/B4: 6.82919  Sterimol/L: 21.1082 
 
 Surface and Volume Properties
  Accessible surface: 683.361  Positive charged surface: 298.136  Negative charged surface: 385.225  Volume: 367.125
  Hydrophobic surface: 421.402  Hydrophilic surface: 261.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.