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PUBCHEM-ZINC06863485

 MMsINC code: MMs03881723
Type: Tautomer
Formula: C13H9ClFNOS
SMILES:   Clc1cc(F)c(N\C=C/C(=O)c2sccc2)cc1
InChI:   InChI=1/C13H9ClFNOS/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5-

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Potential Energy
Epot(MMFF94)=64.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.738 g/mol  logS: -4.3891  SlogP: 4.3491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00206606  Sterimol/B1: 2.21629  Sterimol/B2: 2.4714  Sterimol/B3: 3.22471
  Sterimol/B4: 4.38976  Sterimol/L: 17.0309 
 
 Surface and Volume Properties
  Accessible surface: 477.357  Positive charged surface: 172.988  Negative charged surface: 304.369  Volume: 236.375
  Hydrophobic surface: 446.047  Hydrophilic surface: 31.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03881722
PUBCHEM-ZINC06863485