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CHEMSTAR-ZINC04178884

 MMsINC code: MMs01110260
Type: Neutral
Formula: C14H10FN3O2S
SMILES:   s1c(nnc1NC(=O)c1occc1)Cc1ccccc1F
InChI:   InChI=1/C14H10FN3O2S/c15-10-5-2-1-4-9(10)8-12-17-18-14(21-12)16-13(19)11-6-3-7-20-11/h1-7H,8H2,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=45.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.317 g/mol  logS: -4.97438  SlogP: 3.11327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690896  Sterimol/B1: 2.32341  Sterimol/B2: 3.07589  Sterimol/B3: 4.73873
  Sterimol/B4: 5.49251  Sterimol/L: 16.5292 
 
 Surface and Volume Properties
  Accessible surface: 522.046  Positive charged surface: 251.745  Negative charged surface: 270.301  Volume: 258.25
  Hydrophobic surface: 415.998  Hydrophilic surface: 106.048
 
 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.