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PUBCHEM-ZINC06393381

 MMsINC code: MMs03704280
Type: Neutral
Formula: C15H14F2N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(F)cccc1F
InChI:   InChI=1/C15H14F2N2O4S/c1-15(2)10(14(22)23)19-12(21)9(13(19)24-15)18-11(20)8-6(16)4-3-5-7(8)17/h3-5,9-10,13H,1-2H3,(H,18,20)(H,22,23)/t9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.349 g/mol  logS: -4.0081  SlogP: 1.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580114  Sterimol/B1: 2.80188  Sterimol/B2: 2.91834  Sterimol/B3: 4.6609
  Sterimol/B4: 5.20042  Sterimol/L: 15.9613 
 
 Surface and Volume Properties
  Accessible surface: 548.13  Positive charged surface: 239.282  Negative charged surface: 284.509  Volume: 288.75
  Hydrophobic surface: 315.998  Hydrophilic surface: 232.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03704281
PUBCHEM-ZINC06393381