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PUBCHEM-ZINC02785164

 MMsINC code: MMs02925729
Type: Ionized
Formula: C15H11F2N2O4S-
SMILES:   S1C2N(C(=O)C2NC(=O)c2c(F)cccc2F)C(C(=O)[O-])=C(C1)C
InChI:   InChI=1/C15H12F2N2O4S/c1-6-5-24-14-10(13(21)19(14)11(6)15(22)23)18-12(20)9-7(16)3-2-4-8(9)17/h2-4,10,14H,5H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.325 g/mol  logS: -4.20245  SlogP: 0.0022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562157  Sterimol/B1: 2.33161  Sterimol/B2: 3.61406  Sterimol/B3: 4.94806
  Sterimol/B4: 4.95123  Sterimol/L: 15.9421 
 
 Surface and Volume Properties
  Accessible surface: 532.235  Positive charged surface: 213.365  Negative charged surface: 290.185  Volume: 282.875
  Hydrophobic surface: 331.944  Hydrophilic surface: 200.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02925728
PUBCHEM-ZINC02785164