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PUBCHEM-ZINC05632653

 MMsINC code: MMs03330088
Type: Neutral
Formula: C17H11FN2O3S
SMILES:   S1\C(=C\c2cc(OC(=O)c3cc(F)ccc3)ccc2)\C(=O)N=C1N
InChI:   InChI=1/C17H11FN2O3S/c18-12-5-2-4-11(9-12)16(22)23-13-6-1-3-10(7-13)8-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.35 g/mol  logS: -5.70046  SlogP: 2.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508027  Sterimol/B1: 2.30485  Sterimol/B2: 2.42801  Sterimol/B3: 4.65816
  Sterimol/B4: 6.8226  Sterimol/L: 18.3094 
 
 Surface and Volume Properties
  Accessible surface: 563.589  Positive charged surface: 281.532  Negative charged surface: 282.057  Volume: 292.375
  Hydrophobic surface: 358.447  Hydrophilic surface: 205.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.