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IBS-ZINC05013972

 MMsINC code: MMs01911471
Type: Neutral
Formula: C18H14FNO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2F)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C18H14FNO4S2/c19-13-5-2-1-4-12(13)14-8-7-11(24-14)10-15-17(23)20(18(25)26-15)9-3-6-16(21)22/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22)/b15-10-

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Potential Energy
Epot(MMFF94)=39.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.443 g/mol  logS: -6.75921  SlogP: 4.1517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500227  Sterimol/B1: 2.76624  Sterimol/B2: 4.13035  Sterimol/B3: 4.66871
  Sterimol/B4: 6.55944  Sterimol/L: 18.8153 
 
 Surface and Volume Properties
  Accessible surface: 619.56  Positive charged surface: 304.379  Negative charged surface: 315.182  Volume: 332.375
  Hydrophobic surface: 396.06  Hydrophilic surface: 223.5
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01911472
IBS-ZINC05013972