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PUBCHEM-ZINC02992063

 MMsINC code: MMs02976358
Type: Neutral
Formula: C21H11ClFNO4S2
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)c1cc(F)ccc1
InChI:   InChI=1/C21H11ClFNO4S2/c22-16-6-4-11(8-15(16)20(26)27)17-7-5-14(28-17)10-18-19(25)24(21(29)30-18)13-3-1-2-12(23)9-13/h1-10H,(H,26,27)/b18-10-

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Potential Energy
Epot(MMFF94)=100.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.905 g/mol  logS: -9.20723  SlogP: 5.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276692  Sterimol/B1: 2.42117  Sterimol/B2: 5.06057  Sterimol/B3: 5.23985
  Sterimol/B4: 6.58817  Sterimol/L: 19.3703 
 
 Surface and Volume Properties
  Accessible surface: 667.388  Positive charged surface: 274.658  Negative charged surface: 392.729  Volume: 373.625
  Hydrophobic surface: 457.948  Hydrophilic surface: 209.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02976359
PUBCHEM-ZINC02992063