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PUBCHEM-ZINC05201094

 MMsINC code: MMs03223626
Type: Neutral
Formula: C18H13NO3S2
SMILES:   S1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C18H13NO3S2/c20-16-15(10-12-6-8-14(9-7-12)17(21)22)24-18(23)19(16)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)/b15-10+

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Potential Energy
Epot(MMFF94)=73.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -5.97525  SlogP: 4.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571583  Sterimol/B1: 2.30268  Sterimol/B2: 2.62924  Sterimol/B3: 4.55458
  Sterimol/B4: 8.17906  Sterimol/L: 15.2228 
 
 Surface and Volume Properties
  Accessible surface: 552.435  Positive charged surface: 259.091  Negative charged surface: 293.344  Volume: 314.375
  Hydrophobic surface: 326.551  Hydrophilic surface: 225.884
 
 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


MMs03223627
PUBCHEM-ZINC05201094