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IBS-ZINC05013972

 MMsINC code: MMs01911472
Type: Ionized
Formula: C18H13FNO4S2-
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)/p-1/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.435 g/mol  logS: -7.01966  SlogP: 2.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311972  Sterimol/B1: 3.48623  Sterimol/B2: 3.94815  Sterimol/B3: 4.75389
  Sterimol/B4: 6.11824  Sterimol/L: 19.6195 
 
 Surface and Volume Properties
  Accessible surface: 615.227  Positive charged surface: 287.886  Negative charged surface: 327.341  Volume: 332
  Hydrophobic surface: 389.96  Hydrophilic surface: 225.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01911471
IBS-ZINC05013972