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CHEMDIV-ZINC06751012

 MMsINC code: MMs01013859
Type: Neutral
Formula: C16H9FN2O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C16H9FN2O2S/c17-11-4-1-9(2-5-11)12-8-19-13-6-3-10(15(20)21)7-14(13)22-16(19)18-12/h1-8H,(H,20,21)

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Potential Energy
Epot(MMFF94)=70.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.324 g/mol  logS: -5.57232  SlogP: 3.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.96476e-08  Sterimol/B1: 2.18357  Sterimol/B2: 2.18643  Sterimol/B3: 3.74578
  Sterimol/B4: 5.19975  Sterimol/L: 17.6393 
 
 Surface and Volume Properties
  Accessible surface: 506.286  Positive charged surface: 226.135  Negative charged surface: 280.151  Volume: 267.25
  Hydrophobic surface: 366.243  Hydrophilic surface: 140.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01013860
CHEMDIV-ZINC06751012